 Entering Gaussian System, Link 0=g09
 Input=ala_SS_Cis_Neu_CuCl_H2O.com
 Output=ala_SS_Cis_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-12982.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     12983.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                26-May-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed May 26 09:59:50 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 ---------------------------
 Alanine_SS_Cis_Neu_CuCl_H2O
 ---------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.54741   0.49966  -0.64998 
 C                    -2.38272  -0.972    -0.97003 
 C                    -3.6885   -1.75594  -1.01348 
 H                    -3.46563  -2.79953  -1.20551 
 H                    -4.33754  -1.42145  -1.81739 
 H                    -4.22718  -1.68248  -0.07358 
 N                    -1.41078  -1.5058   -0.00908 
 H                    -1.91362  -0.99406  -1.95233 
 H                    -0.93957  -2.29807  -0.41825 
 H                    -1.88413  -1.84046   0.82064 
 O                    -3.52999   1.17835  -1.17142 
 H                    -4.11529   0.65101  -1.71934 
 O                    -1.75018   1.08181   0.06591 
 Cu                   -0.14842  -0.01417   0.67596 
 Cl                    0.95893   1.85327   1.4371 
 C                     2.05995  -0.54039  -1.27646 
 C                     2.6114   -0.93424   0.07827 
 C                     3.61098  -2.08091   0.01614 
 H                     3.15045  -2.97978  -0.38468 
 H                     3.97604  -2.29446   1.01523 
 H                     4.45545  -1.81773  -0.60906 
 N                     1.48797  -1.20376   0.99165 
 H                     3.10903  -0.03919   0.44431 
 H                     1.23833  -2.1825    0.93928 
 H                     1.80455  -1.05383   1.93906 
 O                     2.97933  -0.52108  -2.22166 
 H                     2.59318  -0.21335  -3.04747 
 O                     0.89017  -0.22793  -1.47095 
 O                     1.40166   3.59907  -1.32288 
 O                    -1.24385  -0.51815   2.75224 
 H                     1.18283   4.50488  -1.11529 
 H                    -1.54095   0.26699   3.2115 
 H                    -0.83374  -1.06963   3.41792 
 H                     1.25066   3.10226  -0.51307 
 
 Add virtual bond connecting atoms H34        and Cl15       Dist= 4.41D+00.
 Add virtual bond connecting atoms O30        and H10        Dist= 4.59D+00.
 Add virtual bond connecting atoms O30        and Cu14       Dist= 4.54D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     34 NQM=       34 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16          63          35          12          12          12           1           1
 AtmWgt=  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           0           3           3           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1          14           1           1           1          16           1          16          16          16
 AtmWgt=   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146   1.0078250  15.9949146  15.9949146  15.9949146
 NucSpn=           1           2           1           1           1           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   1.0000000   8.0000000   8.0000000   8.0000000

  Atom        31          32          33          34
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Wed May 26 09:59:50 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.515          calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3031         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2194         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5237         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4673         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0888         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0843         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.086          calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0858         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0085         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0122         calculate D2E/DX2 analytically  !
 ! R12   R(7,14)                 2.0707         calculate D2E/DX2 analytically  !
 ! R13   R(10,30)                2.4268         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                0.9596         calculate D2E/DX2 analytically  !
 ! R15   R(13,14)                2.0344         calculate D2E/DX2 analytically  !
 ! R16   R(14,15)                2.3006         calculate D2E/DX2 analytically  !
 ! R17   R(14,22)                2.0476         calculate D2E/DX2 analytically  !
 ! R18   R(14,30)                2.401          calculate D2E/DX2 analytically  !
 ! R19   R(15,34)                2.3342         calculate D2E/DX2 analytically  !
 ! R20   R(16,17)                1.5148         calculate D2E/DX2 analytically  !
 ! R21   R(16,26)                1.3187         calculate D2E/DX2 analytically  !
 ! R22   R(16,28)                1.2263         calculate D2E/DX2 analytically  !
 ! R23   R(17,18)                1.5224         calculate D2E/DX2 analytically  !
 ! R24   R(17,22)                1.4727         calculate D2E/DX2 analytically  !
 ! R25   R(17,23)                1.0875         calculate D2E/DX2 analytically  !
 ! R26   R(18,19)                1.0866         calculate D2E/DX2 analytically  !
 ! R27   R(18,20)                1.0849         calculate D2E/DX2 analytically  !
 ! R28   R(18,21)                1.0832         calculate D2E/DX2 analytically  !
 ! R29   R(22,24)                1.0114         calculate D2E/DX2 analytically  !
 ! R30   R(22,25)                1.0101         calculate D2E/DX2 analytically  !
 ! R31   R(26,27)                0.9622         calculate D2E/DX2 analytically  !
 ! R32   R(29,31)                0.9547         calculate D2E/DX2 analytically  !
 ! R33   R(29,34)                0.962          calculate D2E/DX2 analytically  !
 ! R34   R(30,32)                0.9569         calculate D2E/DX2 analytically  !
 ! R35   R(30,33)                0.9568         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             120.2229         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.1099         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            118.637          calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              114.3709         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              106.6806         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              104.8982         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              113.5268         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.4562         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              107.3429         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              108.9113         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              112.0138         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              111.4487         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              106.7497         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              108.6871         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.871          calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.2427         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.3254         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,14)             111.0025         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             106.9383         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,14)             114.5362         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,14)            104.6009         calculate D2E/DX2 analytically  !
 ! A22   A(7,10,30)            110.4212         calculate D2E/DX2 analytically  !
 ! A23   A(1,11,12)            113.7146         calculate D2E/DX2 analytically  !
 ! A24   A(1,13,14)            115.696          calculate D2E/DX2 analytically  !
 ! A25   A(7,14,13)             78.9823         calculate D2E/DX2 analytically  !
 ! A26   A(7,14,22)             96.8749         calculate D2E/DX2 analytically  !
 ! A27   A(7,14,30)             81.7637         calculate D2E/DX2 analytically  !
 ! A28   A(13,14,15)            92.3435         calculate D2E/DX2 analytically  !
 ! A29   A(13,14,30)            90.7551         calculate D2E/DX2 analytically  !
 ! A30   A(15,14,22)            92.0577         calculate D2E/DX2 analytically  !
 ! A31   A(15,14,30)            95.9627         calculate D2E/DX2 analytically  !
 ! A32   A(22,14,30)            96.2774         calculate D2E/DX2 analytically  !
 ! A33   A(14,15,34)           102.5966         calculate D2E/DX2 analytically  !
 ! A34   A(17,16,26)           113.0182         calculate D2E/DX2 analytically  !
 ! A35   A(17,16,28)           123.7353         calculate D2E/DX2 analytically  !
 ! A36   A(26,16,28)           123.2049         calculate D2E/DX2 analytically  !
 ! A37   A(16,17,18)           113.4757         calculate D2E/DX2 analytically  !
 ! A38   A(16,17,22)           108.9379         calculate D2E/DX2 analytically  !
 ! A39   A(16,17,23)           104.6912         calculate D2E/DX2 analytically  !
 ! A40   A(18,17,22)           112.8489         calculate D2E/DX2 analytically  !
 ! A41   A(18,17,23)           109.4617         calculate D2E/DX2 analytically  !
 ! A42   A(22,17,23)           106.9125         calculate D2E/DX2 analytically  !
 ! A43   A(17,18,19)           111.0902         calculate D2E/DX2 analytically  !
 ! A44   A(17,18,20)           109.3657         calculate D2E/DX2 analytically  !
 ! A45   A(17,18,21)           110.6357         calculate D2E/DX2 analytically  !
 ! A46   A(19,18,20)           108.6308         calculate D2E/DX2 analytically  !
 ! A47   A(19,18,21)           108.5723         calculate D2E/DX2 analytically  !
 ! A48   A(20,18,21)           108.4828         calculate D2E/DX2 analytically  !
 ! A49   A(14,22,17)           114.0595         calculate D2E/DX2 analytically  !
 ! A50   A(14,22,24)           110.9135         calculate D2E/DX2 analytically  !
 ! A51   A(14,22,25)           107.9895         calculate D2E/DX2 analytically  !
 ! A52   A(17,22,24)           109.4667         calculate D2E/DX2 analytically  !
 ! A53   A(17,22,25)           108.3888         calculate D2E/DX2 analytically  !
 ! A54   A(24,22,25)           105.6379         calculate D2E/DX2 analytically  !
 ! A55   A(16,26,27)           109.8802         calculate D2E/DX2 analytically  !
 ! A56   A(31,29,34)           105.7217         calculate D2E/DX2 analytically  !
 ! A57   A(10,30,14)            63.0288         calculate D2E/DX2 analytically  !
 ! A58   A(10,30,32)           138.3454         calculate D2E/DX2 analytically  !
 ! A59   A(10,30,33)           110.6585         calculate D2E/DX2 analytically  !
 ! A60   A(14,30,32)           112.611          calculate D2E/DX2 analytically  !
 ! A61   A(14,30,33)           121.8079         calculate D2E/DX2 analytically  !
 ! A62   A(32,30,33)           105.7886         calculate D2E/DX2 analytically  !
 ! A63   L(7,14,15,13,-1)      171.3258         calculate D2E/DX2 analytically  !
 ! A64   L(13,14,22,7,-1)      175.8572         calculate D2E/DX2 analytically  !
 ! A65   L(15,34,29,5,-1)      180.7042         calculate D2E/DX2 analytically  !
 ! A66   L(7,14,15,13,-2)      177.4579         calculate D2E/DX2 analytically  !
 ! A67   L(13,14,22,7,-2)      172.2233         calculate D2E/DX2 analytically  !
 ! A68   L(15,34,29,5,-2)      182.1212         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -40.6264         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)          -167.0121         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)            79.3016         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           141.3965         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)            15.0108         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)           -98.6755         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)            2.1549         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)        -179.8185         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,14)            4.0732         calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,14)        -173.9353         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)           -177.5694         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)             64.5841         calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)            -57.67           calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)            -54.8239         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)           -172.6704         calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)             65.0756         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,4)             65.0837         calculate D2E/DX2 analytically  !
 ! D18   D(8,2,3,5)            -52.7628         calculate D2E/DX2 analytically  !
 ! D19   D(8,2,3,6)           -175.0168         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,9)           -152.8803         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,7,10)            89.8376         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,7,14)           -25.6401         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,9)             80.2299         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,7,10)           -37.0523         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,7,14)          -152.53           calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,9)            -40.8711         calculate D2E/DX2 analytically  !
 ! D27   D(8,2,7,10)          -158.1532         calculate D2E/DX2 analytically  !
 ! D28   D(8,2,7,14)            86.3691         calculate D2E/DX2 analytically  !
 ! D29   D(2,7,10,30)         -115.3749         calculate D2E/DX2 analytically  !
 ! D30   D(9,7,10,30)          125.9265         calculate D2E/DX2 analytically  !
 ! D31   D(14,7,10,30)           4.0613         calculate D2E/DX2 analytically  !
 ! D32   D(2,7,14,13)           22.6998         calculate D2E/DX2 analytically  !
 ! D33   D(2,7,14,22)         -149.5235         calculate D2E/DX2 analytically  !
 ! D34   D(2,7,14,30)          115.0925         calculate D2E/DX2 analytically  !
 ! D35   D(9,7,14,13)          146.9855         calculate D2E/DX2 analytically  !
 ! D36   D(9,7,14,22)          -25.2378         calculate D2E/DX2 analytically  !
 ! D37   D(9,7,14,30)         -120.6218         calculate D2E/DX2 analytically  !
 ! D38   D(10,7,14,13)         -96.2796         calculate D2E/DX2 analytically  !
 ! D39   D(10,7,14,22)          91.4971         calculate D2E/DX2 analytically  !
 ! D40   D(10,7,14,30)          -3.8868         calculate D2E/DX2 analytically  !
 ! D41   D(2,7,15,34)          -39.6934         calculate D2E/DX2 analytically  !
 ! D42   D(9,7,15,34)           84.9205         calculate D2E/DX2 analytically  !
 ! D43   D(10,7,15,34)        -156.4635         calculate D2E/DX2 analytically  !
 ! D44   D(7,10,30,14)          -3.8027         calculate D2E/DX2 analytically  !
 ! D45   D(7,10,30,32)          90.6126         calculate D2E/DX2 analytically  !
 ! D46   D(7,10,30,33)        -119.917          calculate D2E/DX2 analytically  !
 ! D47   D(1,13,14,7)          -15.1355         calculate D2E/DX2 analytically  !
 ! D48   D(1,13,14,15)         167.4066         calculate D2E/DX2 analytically  !
 ! D49   D(1,13,14,30)         -96.5941         calculate D2E/DX2 analytically  !
 ! D50   D(1,13,22,17)          95.4732         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,22,24)         -25.7438         calculate D2E/DX2 analytically  !
 ! D52   D(1,13,22,25)        -142.8152         calculate D2E/DX2 analytically  !
 ! D53   D(13,14,15,34)        -62.5628         calculate D2E/DX2 analytically  !
 ! D54   D(22,14,15,34)        109.9003         calculate D2E/DX2 analytically  !
 ! D55   D(30,14,15,34)       -153.5676         calculate D2E/DX2 analytically  !
 ! D56   D(7,14,22,17)         112.2239         calculate D2E/DX2 analytically  !
 ! D57   D(7,14,22,24)         -11.9232         calculate D2E/DX2 analytically  !
 ! D58   D(7,14,22,25)        -127.2312         calculate D2E/DX2 analytically  !
 ! D59   D(15,14,22,17)        -69.1251         calculate D2E/DX2 analytically  !
 ! D60   D(15,14,22,24)        166.7278         calculate D2E/DX2 analytically  !
 ! D61   D(15,14,22,25)         51.4198         calculate D2E/DX2 analytically  !
 ! D62   D(30,14,22,17)       -165.3556         calculate D2E/DX2 analytically  !
 ! D63   D(30,14,22,24)         70.4973         calculate D2E/DX2 analytically  !
 ! D64   D(30,14,22,25)        -44.8107         calculate D2E/DX2 analytically  !
 ! D65   D(7,14,30,10)           1.7591         calculate D2E/DX2 analytically  !
 ! D66   D(7,14,30,32)        -132.3643         calculate D2E/DX2 analytically  !
 ! D67   D(7,14,30,33)         100.3967         calculate D2E/DX2 analytically  !
 ! D68   D(13,14,30,10)         80.5127         calculate D2E/DX2 analytically  !
 ! D69   D(13,14,30,32)        -53.6107         calculate D2E/DX2 analytically  !
 ! D70   D(13,14,30,33)        179.1503         calculate D2E/DX2 analytically  !
 ! D71   D(15,14,30,10)        172.9481         calculate D2E/DX2 analytically  !
 ! D72   D(15,14,30,32)         38.8247         calculate D2E/DX2 analytically  !
 ! D73   D(15,14,30,33)        -88.4143         calculate D2E/DX2 analytically  !
 ! D74   D(22,14,30,10)        -94.3116         calculate D2E/DX2 analytically  !
 ! D75   D(22,14,30,32)        131.565          calculate D2E/DX2 analytically  !
 ! D76   D(22,14,30,33)          4.326          calculate D2E/DX2 analytically  !
 ! D77   D(14,15,29,31)        135.7104         calculate D2E/DX2 analytically  !
 ! D78   D(26,16,17,18)        -41.5557         calculate D2E/DX2 analytically  !
 ! D79   D(26,16,17,22)       -168.1816         calculate D2E/DX2 analytically  !
 ! D80   D(26,16,17,23)         77.7446         calculate D2E/DX2 analytically  !
 ! D81   D(28,16,17,18)        140.7265         calculate D2E/DX2 analytically  !
 ! D82   D(28,16,17,22)         14.1007         calculate D2E/DX2 analytically  !
 ! D83   D(28,16,17,23)        -99.9731         calculate D2E/DX2 analytically  !
 ! D84   D(17,16,26,27)       -176.4778         calculate D2E/DX2 analytically  !
 ! D85   D(28,16,26,27)          1.2539         calculate D2E/DX2 analytically  !
 ! D86   D(16,17,18,19)        -61.187          calculate D2E/DX2 analytically  !
 ! D87   D(16,17,18,20)        178.9124         calculate D2E/DX2 analytically  !
 ! D88   D(16,17,18,21)         59.4775         calculate D2E/DX2 analytically  !
 ! D89   D(22,17,18,19)         63.3516         calculate D2E/DX2 analytically  !
 ! D90   D(22,17,18,20)        -56.549          calculate D2E/DX2 analytically  !
 ! D91   D(22,17,18,21)       -175.9839         calculate D2E/DX2 analytically  !
 ! D92   D(23,17,18,19)       -177.7205         calculate D2E/DX2 analytically  !
 ! D93   D(23,17,18,20)         62.3789         calculate D2E/DX2 analytically  !
 ! D94   D(23,17,18,21)        -57.056          calculate D2E/DX2 analytically  !
 ! D95   D(16,17,22,14)        -34.4517         calculate D2E/DX2 analytically  !
 ! D96   D(16,17,22,24)         90.4685         calculate D2E/DX2 analytically  !
 ! D97   D(16,17,22,25)       -154.7733         calculate D2E/DX2 analytically  !
 ! D98   D(18,17,22,14)       -161.436          calculate D2E/DX2 analytically  !
 ! D99   D(18,17,22,24)        -36.5158         calculate D2E/DX2 analytically  !
 ! D100  D(18,17,22,25)         78.2424         calculate D2E/DX2 analytically  !
 ! D101  D(23,17,22,14)         78.1655         calculate D2E/DX2 analytically  !
 ! D102  D(23,17,22,24)       -156.9143         calculate D2E/DX2 analytically  !
 ! D103  D(23,17,22,25)        -42.1561         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    204 maximum allowed number of steps=    204.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 09:59:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.547414    0.499655   -0.649975
      2          6           0       -2.382717   -0.972001   -0.970028
      3          6           0       -3.688502   -1.755940   -1.013484
      4          1           0       -3.465630   -2.799531   -1.205511
      5          1           0       -4.337544   -1.421454   -1.817390
      6          1           0       -4.227178   -1.682477   -0.073584
      7          7           0       -1.410776   -1.505802   -0.009081
      8          1           0       -1.913618   -0.994055   -1.952326
      9          1           0       -0.939567   -2.298069   -0.418247
     10          1           0       -1.884133   -1.840459    0.820636
     11          8           0       -3.529993    1.178348   -1.171417
     12          1           0       -4.115294    0.651006   -1.719339
     13          8           0       -1.750182    1.081806    0.065906
     14         29           0       -0.148422   -0.014167    0.675956
     15         17           0        0.958927    1.853265    1.437096
     16          6           0        2.059946   -0.540385   -1.276461
     17          6           0        2.611400   -0.934243    0.078266
     18          6           0        3.610975   -2.080908    0.016139
     19          1           0        3.150454   -2.979776   -0.384680
     20          1           0        3.976036   -2.294464    1.015232
     21          1           0        4.455453   -1.817727   -0.609064
     22          7           0        1.487973   -1.203763    0.991646
     23          1           0        3.109030   -0.039188    0.444313
     24          1           0        1.238330   -2.182496    0.939282
     25          1           0        1.804546   -1.053827    1.939057
     26          8           0        2.979332   -0.521076   -2.221660
     27          1           0        2.593183   -0.213349   -3.047468
     28          8           0        0.890166   -0.227925   -1.470945
     29          8           0        1.401662    3.599070   -1.322877
     30          8           0       -1.243847   -0.518147    2.752237
     31          1           0        1.182830    4.504876   -1.115286
     32          1           0       -1.540954    0.266988    3.211502
     33          1           0       -0.833737   -1.069627    3.417919
     34          1           0        1.250658    3.102264   -0.513071
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515035   0.000000
     3  C    2.553807   1.523655   0.000000
     4  H    3.469347   2.137292   1.084264   0.000000
     5  H    2.873688   2.177471   1.086002   1.741759   0.000000
     6  H    2.813456   2.170351   1.085809   1.763242   1.766684
     7  N    2.392603   1.467321   2.501885   2.706955   3.441376
     8  H    2.080621   1.088784   2.147581   2.495239   2.465014
     9  H    3.235140   2.036075   2.864412   2.692999   3.777870
    10  H    2.842318   2.051654   2.574274   2.743396   3.626840
    11  O    1.303068   2.445568   2.942807   3.978546   2.797926
    12  H    1.903863   2.489466   2.544361   3.548561   2.086648
    13  O    1.219411   2.385662   3.602079   4.429903   4.062949
    14  Cu   2.788775   2.935776   4.291870   4.722504   5.074049
    15  Cl   4.299134   4.994293   6.374190   6.943240   7.026241
    16  C    4.764655   4.474086   5.881444   5.969989   6.480491
    17  C    5.403680   5.103092   6.446384   6.485189   7.219329
    18  C    6.710348   6.174670   7.378895   7.217145   8.183866
    19  H    6.681506   5.915215   6.975994   6.669244   7.781461
    20  H    7.289404   6.791458   7.946750   7.782364   8.826183
    21  H    7.376454   6.899719   8.154224   8.003952   8.884474
    22  N    4.677702   4.345586   5.578650   5.649085   6.471068
    23  H    5.786465   5.747155   7.160925   7.318987   7.904266
    24  H    4.904236   4.268811   5.316852   5.206545   6.266482
    25  H    5.296787   5.099279   6.275670   6.380482   7.209113
    26  O    5.835838   5.524625   6.888003   6.910966   7.383142
    27  H    5.716825   5.445263   6.780578   6.840348   7.141960
    28  O    3.608368   3.393572   4.848536   5.065232   5.373406
    29  O    5.065014   5.944806   7.394703   8.040299   7.641249
    30  O    3.782890   3.918962   4.657158   5.079843   5.591817
    31  H    5.492998   6.536850   7.933351   8.658561   8.129506
    32  H    3.997262   4.441717   5.153126   5.711210   5.996791
    33  H    4.684773   4.654347   5.315829   5.594241   6.309430
    34  H    4.606264   5.478125   6.946068   7.586437   7.307070
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.822675   0.000000
     8  H    3.058783   2.071458   0.000000
     9  H    3.362459   1.008534   2.236655   0.000000
    10  H    2.512856   1.012172   2.899412   1.623713   0.000000
    11  O    3.142551   3.612031   2.818124   4.400346   3.973704
    12  H    2.857651   3.858914   2.758240   4.524945   4.199637
    13  O    3.714327   2.610849   2.899857   3.509281   3.021124
    14  Cu   4.470047   2.070698   3.314206   2.653187   2.523681
    15  Cl   6.455952   4.357781   5.277019   4.927489   4.701767
    16  C    6.502247   3.818926   4.056084   3.580930   4.652286
    17  C    6.881065   4.063522   4.960108   3.836133   4.645660
    18  C    7.848786   5.054638   5.964665   4.576383   5.558889
    19  H    7.497281   4.808169   5.660868   4.146580   5.300745
    20  H    8.297757   5.539761   6.722015   5.120354   5.880950
    21  H    8.700179   5.905076   6.561086   5.419721   6.498839
    22  N    5.833252   3.081465   4.503529   3.013014   3.435946
    23  H    7.535819   4.773381   5.646472   4.715686   5.321454
    24  H    5.581012   2.893971   4.439433   2.568945   3.143381
    25  H    6.389649   3.786531   5.382488   3.825595   3.933956
    26  O    7.608999   5.013805   4.923130   4.665594   5.886393
    27  H    7.584171   5.189790   4.703200   4.872287   6.136455
    28  O    5.500504   3.010706   2.946165   2.956618   3.943139
    29  O    7.819163   5.974578   5.699481   6.409053   6.706681
    30  O    4.270971   2.937381   4.775772   3.648654   2.426841
    31  H    8.284725   6.639182   6.366072   7.160342   7.308716
    32  H    4.669904   3.678571   5.328623   4.485116   3.205518
    33  H    4.907303   3.502506   5.478265   4.029447   2.905752
    34  H    7.286534   5.345232   5.372516   5.828351   6.003016
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959628   0.000000
    13  O    2.169796   2.994402   0.000000
    14  Cu   4.033597   4.681449   2.034442   0.000000
    15  Cl   5.235480   6.095591   3.132823   2.300621   0.000000
    16  C    5.849145   6.304692   4.353220   2.994282   3.782221
    17  C    6.613732   7.140925   4.804998   2.969914   3.513871
    18  C    7.938921   8.376782   6.224728   4.340489   4.952797
    19  H    7.908054   8.231342   6.380886   4.560961   5.610699
    20  H    8.554667   9.034561   6.714908   4.725041   5.146316
    21  H    8.547517   8.988051   6.882789   5.108793   5.467051
    22  N    5.960980   6.495091   4.070193   2.047581   3.134284
    23  H    6.940433   7.572887   5.001176   3.265774   3.031491
    24  H    6.203807   6.615005   4.511059   2.587291   4.075936
    25  H    6.566198   7.164832   4.550353   2.547627   3.068912
    26  O    6.808991   7.208316   5.492767   4.293714   4.806873
    27  H    6.553600   6.893091   5.498667   4.628170   5.201250
    28  O    4.648131   5.088109   3.323965   2.394481   3.576700
    29  O    5.495822   6.267780   4.266082   4.410621   3.295649
    30  O    4.847641   5.441242   3.167428   2.401019   3.493623
    31  H    5.768851   6.579309   4.659955   5.040092   3.687252
    32  H    4.898656   5.575651   3.256145   2.906404   3.451695
    33  H    5.777992   6.334084   4.087117   3.016954   3.959874
    34  H    5.195142   6.021394   3.663674   3.617092   2.334150
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514764   0.000000
    18  C    2.539629   1.522449   0.000000
    19  H    2.816933   2.165434   1.086600   0.000000
    20  H    3.464109   2.142507   1.084925   1.763800   0.000000
    21  H    2.795617   2.157197   1.083183   1.761740   1.759391
    22  N    2.431364   1.472750   2.495623   2.795056   2.716734
    23  H    2.076738   1.087543   2.145671   3.055487   2.482724
    24  H    2.877690   2.045680   2.547932   2.458607   2.741047
    25  H    3.266253   2.031713   2.831200   3.304618   2.666084
    26  O    1.318728   2.365532   2.799963   3.073920   3.823061
    27  H    1.878233   3.207839   3.729526   3.879963   4.769576
    28  O    1.226312   2.421071   3.612169   3.723111   4.469256
    29  O    4.191728   4.896692   6.239886   6.871659   6.843091
    30  O    5.210178   4.710221   5.787724   5.933780   5.780975
    31  H    5.123472   5.748860   7.109751   7.773374   7.653243
    32  H    5.810348   5.338742   6.501179   6.744132   6.466979
    33  H    5.539919   4.800060   5.687729   5.829426   5.514259
    34  H    3.808753   4.300545   5.719828   6.373140   6.236030
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427122   0.000000
    23  H    2.466913   2.069694   0.000000
    24  H    3.588915   1.011426   2.887608   0.000000
    25  H    3.755499   1.010093   2.228325   1.610604   0.000000
    26  O    2.541791   3.607707   2.712278   3.972777   4.356089
    27  H    3.462354   4.303121   3.533973   4.648370   5.117986
    28  O    3.997697   2.715509   2.937208   3.122621   3.625785
    29  O    6.259142   5.332136   4.390329   6.210519   5.696664
    30  O    6.743091   3.321534   4.950096   3.495435   3.200143
    31  H    7.137341   6.092687   5.176013   6.996090   6.372968
    32  H    7.409430   4.033022   5.419726   4.345961   3.815238
    33  H    6.689677   3.360823   5.044755   3.416955   3.024536
    34  H    5.872498   4.567533   3.773440   5.480709   4.857244
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962167   0.000000
    28  O    2.239224   2.320755   0.000000
    29  O    4.502494   4.350687   3.863864   0.000000
    30  O    6.524945   6.960767   4.740623   6.368418   0.000000
    31  H    5.450842   5.289997   4.755160   0.954707   6.788023
    32  H    7.111489   7.516417   5.299112   6.349988   0.956888
    33  H    6.829733   7.367376   5.251790   7.019180   0.956793
    34  H    4.363047   4.383929   3.483911   0.961979   5.476511
                   31         32         33         34
    31  H    0.000000
    32  H    6.640767   0.000000
    33  H    7.462679   1.526206   0.000000
    34  H    1.527935   5.450168   6.099349   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.547414    0.499655   -0.649975
      2          6           0       -2.382717   -0.972001   -0.970028
      3          6           0       -3.688502   -1.755940   -1.013484
      4          1           0       -3.465630   -2.799531   -1.205511
      5          1           0       -4.337544   -1.421454   -1.817390
      6          1           0       -4.227178   -1.682477   -0.073584
      7          7           0       -1.410776   -1.505802   -0.009081
      8          1           0       -1.913618   -0.994055   -1.952326
      9          1           0       -0.939567   -2.298069   -0.418247
     10          1           0       -1.884133   -1.840459    0.820636
     11          8           0       -3.529993    1.178348   -1.171417
     12          1           0       -4.115294    0.651006   -1.719339
     13          8           0       -1.750182    1.081806    0.065906
     14         29           0       -0.148422   -0.014167    0.675956
     15         17           0        0.958927    1.853265    1.437096
     16          6           0        2.059946   -0.540385   -1.276461
     17          6           0        2.611400   -0.934243    0.078266
     18          6           0        3.610975   -2.080908    0.016139
     19          1           0        3.150454   -2.979776   -0.384680
     20          1           0        3.976036   -2.294464    1.015232
     21          1           0        4.455453   -1.817727   -0.609064
     22          7           0        1.487973   -1.203763    0.991646
     23          1           0        3.109030   -0.039188    0.444313
     24          1           0        1.238330   -2.182496    0.939282
     25          1           0        1.804546   -1.053827    1.939057
     26          8           0        2.979332   -0.521076   -2.221660
     27          1           0        2.593183   -0.213349   -3.047468
     28          8           0        0.890166   -0.227925   -1.470945
     29          8           0        1.401662    3.599070   -1.322877
     30          8           0       -1.243847   -0.518147    2.752237
     31          1           0        1.182830    4.504876   -1.115286
     32          1           0       -1.540954    0.266988    3.211502
     33          1           0       -0.833737   -1.069627    3.417919
     34          1           0        1.250658    3.102264   -0.513071
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4497884      0.2812756      0.2628733
 Leave Link  202 at Wed May 26 09:59:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.4392870305 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2647
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     163
 GePol: Fraction of low-weight points (<1% of avg)   =       6.16%
 GePol: Cavity surface area                          =    355.262 Ang**2
 GePol: Cavity volume                                =    366.765 Ang**3
 Leave Link  301 at Wed May 26 09:59:51 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.81D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  7.50D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 09:59:51 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 09:59:51 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.98055973151    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed May 26 09:59:54 2021, MaxMem=  4294967296 cpu:        41.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21019827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2625.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.52D-15 for   1629    713.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2625.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.80D-10 for   2456   2449.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    104.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.89D-15 for   1633    679.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2582.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.39D-16 for   2646   2547.
 E= -2897.80101371156    
 DIIS: error= 7.15D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2897.80101371156     IErMin= 1 ErrMin= 7.15D-02
 ErrMax= 7.15D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D+01 BMatP= 1.97D+01
 IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.232 Goal=   None    Shift=    0.000
 Gap=     1.732 Goal=   None    Shift=    0.000
 GapD=   -0.232 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=1.04D+00 MaxDP=2.24D+02              OVMax= 9.18D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.26D-02    CP:  2.04D+00
 E= -2898.53728762826     Delta-E=       -0.736273916694 Rises=F Damp=T
 DIIS: error= 4.43D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2898.53728762826     IErMin= 2 ErrMin= 4.43D-02
 ErrMax= 4.43D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D+00 BMatP= 1.97D+01
 IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01
 Coeff-Com: -0.178D+01 0.278D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.991D+00 0.199D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.006 Goal=   None    Shift=    0.000
 RMSDP=5.05D-02 MaxDP=7.89D+00 DE=-7.36D-01 OVMax= 9.55D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.73D-02    CP:  1.69D+00  1.30D+00
 E= -2898.83781930195     Delta-E=       -0.300531673695 Rises=F Damp=F
 DIIS: error= 7.12D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2898.83781930195     IErMin= 2 ErrMin= 4.43D-02
 ErrMax= 7.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D+01 BMatP= 8.44D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.390D+00 0.169D-01 0.593D+00
 Coeff:      0.390D+00 0.169D-01 0.593D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 Gap=     0.111 Goal=   None    Shift=    0.000
 RMSDP=1.28D-01 MaxDP=2.71D+01 DE=-3.01D-01 OVMax= 5.81D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.61D-02    CP:  6.94D-01  2.44D-01  4.84D-01
 E= -2900.31930017239     Delta-E=       -1.481480870440 Rises=F Damp=F
 DIIS: error= 1.57D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.31930017239     IErMin= 4 ErrMin= 1.57D-02
 ErrMax= 1.57D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-01 BMatP= 8.44D+00
 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01
 Coeff-Com: -0.407D+00 0.634D+00 0.118D+00 0.655D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.343D+00 0.534D+00 0.994D-01 0.709D+00
 Gap=     0.364 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.15D-02 MaxDP=1.96D+00 DE=-1.48D+00 OVMax= 6.99D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.77D-03    CP:  6.19D-01  2.52D-01  6.29D-01  6.77D-01
 E= -2900.36386519470     Delta-E=       -0.044565022308 Rises=F Damp=F
 DIIS: error= 9.35D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.36386519470     IErMin= 5 ErrMin= 9.35D-03
 ErrMax= 9.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 6.72D-01
 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.35D-02
 Coeff-Com: -0.133D+00 0.181D+00 0.686D-02 0.403D+00 0.543D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.271D+00 0.729D+00
 Coeff:     -0.121D+00 0.164D+00 0.621D-02 0.391D+00 0.560D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.40D-03 MaxDP=4.02D-01 DE=-4.46D-02 OVMax= 8.04D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.50D-03    CP:  6.21D-01  2.26D-01  5.65D-01  8.03D-01  8.45D-01
 E= -2900.39869390604     Delta-E=       -0.034828711341 Rises=F Damp=F
 DIIS: error= 1.50D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.39869390604     IErMin= 6 ErrMin= 1.50D-03
 ErrMax= 1.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-03 BMatP= 2.36D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02
 Coeff-Com:  0.398D-02-0.794D-02 0.156D-02-0.473D-01 0.285D-01 0.102D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.392D-02-0.782D-02 0.154D-02-0.466D-01 0.281D-01 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.87D-04 MaxDP=1.30D-01 DE=-3.48D-02 OVMax= 3.47D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.87D-04    CP:  6.18D-01  2.24D-01  5.64D-01  7.83D-01  8.57D-01
                    CP:  1.23D+00
 E= -2900.40133228828     Delta-E=       -0.002638382242 Rises=F Damp=F
 DIIS: error= 7.34D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40133228828     IErMin= 7 ErrMin= 7.34D-04
 ErrMax= 7.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 6.38D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03
 Coeff-Com:  0.374D-02-0.518D-02 0.317D-02-0.722D-01-0.716D-01 0.298D+00
 Coeff-Com:  0.844D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.371D-02-0.514D-02 0.315D-02-0.716D-01-0.711D-01 0.296D+00
 Coeff:      0.845D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=4.02D-04 MaxDP=3.93D-02 DE=-2.64D-03 OVMax= 1.79D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.15D-04    CP:  6.19D-01  2.27D-01  5.71D-01  7.73D-01  8.49D-01
                    CP:  1.28D+00  1.19D+00
 E= -2900.40192737534     Delta-E=       -0.000595087061 Rises=F Damp=F
 DIIS: error= 3.19D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40192737534     IErMin= 8 ErrMin= 3.19D-04
 ErrMax= 3.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-04 BMatP= 1.63D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03
 Coeff-Com: -0.569D-02 0.816D-02 0.243D-02-0.220D-01-0.348D-01-0.679D-01
 Coeff-Com:  0.415D+00 0.705D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.567D-02 0.814D-02 0.242D-02-0.219D-01-0.346D-01-0.677D-01
 Coeff:      0.414D+00 0.706D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=1.54D-02 DE=-5.95D-04 OVMax= 7.32D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.66D-05    CP:  6.19D-01  2.28D-01  5.73D-01  7.67D-01  8.48D-01
                    CP:  1.29D+00  1.30D+00  1.01D+00
 E= -2900.40208184625     Delta-E=       -0.000154470909 Rises=F Damp=F
 DIIS: error= 8.73D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40208184625     IErMin= 9 ErrMin= 8.73D-05
 ErrMax= 8.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-05 BMatP= 5.20D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-02 0.289D-02 0.121D-02 0.627D-02-0.576D-03-0.893D-01
 Coeff-Com: -0.229D-02 0.253D+00 0.831D+00
 Coeff:     -0.219D-02 0.289D-02 0.121D-02 0.627D-02-0.576D-03-0.893D-01
 Coeff:     -0.229D-02 0.253D+00 0.831D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=8.65D-05 MaxDP=8.23D-03 DE=-1.54D-04 OVMax= 3.55D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.41D-05    CP:  6.18D-01  2.28D-01  5.73D-01  7.64D-01  8.46D-01
                    CP:  1.30D+00  1.37D+00  1.14D+00  1.15D+00
 E= -2900.40210926312     Delta-E=       -0.000027416865 Rises=F Damp=F
 DIIS: error= 5.83D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40210926312     IErMin=10 ErrMin= 5.83D-05
 ErrMax= 5.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 6.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.616D-03 0.711D-03 0.317D-03 0.367D-02 0.363D-02-0.131D-01
 Coeff-Com: -0.584D-01-0.390D-01 0.229D+00 0.874D+00
 Coeff:     -0.616D-03 0.711D-03 0.317D-03 0.367D-02 0.363D-02-0.131D-01
 Coeff:     -0.584D-01-0.390D-01 0.229D+00 0.874D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=4.30D-05 MaxDP=6.10D-03 DE=-2.74D-05 OVMax= 1.07D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  6.18D-01  2.28D-01  5.74D-01  7.63D-01  8.45D-01
                    CP:  1.30D+00  1.38D+00  1.18D+00  1.36D+00  1.29D+00
 E= -2900.40211346036     Delta-E=       -0.000004197244 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40211346036     IErMin=11 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.24D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-03 0.759D-04-0.352D-04 0.243D-03 0.162D-02 0.107D-01
 Coeff-Com: -0.245D-01-0.631D-01-0.584D-01 0.369D+00 0.764D+00
 Coeff:     -0.101D-03 0.759D-04-0.352D-04 0.243D-03 0.162D-02 0.107D-01
 Coeff:     -0.245D-01-0.631D-01-0.584D-01 0.369D+00 0.764D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=4.22D-03 DE=-4.20D-06 OVMax= 4.44D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.77D-06    CP:  6.19D-01  2.28D-01  5.74D-01  7.62D-01  8.44D-01
                    CP:  1.30D+00  1.38D+00  1.20D+00  1.43D+00  1.43D+00
                    CP:  1.24D+00
 E= -2900.40211426761     Delta-E=       -0.000000807242 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40211426761     IErMin=12 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 2.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-03-0.234D-03-0.555D-04-0.388D-03-0.362D-04 0.379D-02
 Coeff-Com:  0.528D-02-0.373D-02-0.501D-01-0.658D-01 0.167D+00 0.944D+00
 Coeff:      0.174D-03-0.234D-03-0.555D-04-0.388D-03-0.362D-04 0.379D-02
 Coeff:      0.528D-02-0.373D-02-0.501D-01-0.658D-01 0.167D+00 0.944D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=6.57D-06 MaxDP=1.01D-03 DE=-8.07D-07 OVMax= 2.41D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.17D-06    CP:  6.19D-01  2.28D-01  5.74D-01  7.62D-01  8.44D-01
                    CP:  1.30D+00  1.38D+00  1.20D+00  1.45D+00  1.51D+00
                    CP:  1.41D+00  1.24D+00
 E= -2900.40211452414     Delta-E=       -0.000000256538 Rises=F Damp=F
 DIIS: error= 9.64D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40211452414     IErMin=13 ErrMin= 9.64D-06
 ErrMax= 9.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 2.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.950D-04-0.113D-03-0.222D-04-0.201D-03-0.327D-03-0.104D-02
 Coeff-Com:  0.767D-02 0.132D-01-0.549D-02-0.104D+00-0.100D+00 0.326D+00
 Coeff-Com:  0.865D+00
 Coeff:      0.950D-04-0.113D-03-0.222D-04-0.201D-03-0.327D-03-0.104D-02
 Coeff:      0.767D-02 0.132D-01-0.549D-02-0.104D+00-0.100D+00 0.326D+00
 Coeff:      0.865D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.97D-06 MaxDP=3.68D-04 DE=-2.57D-07 OVMax= 2.16D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  6.19D-01  2.28D-01  5.74D-01  7.63D-01  8.44D-01
                    CP:  1.30D+00  1.38D+00  1.20D+00  1.45D+00  1.53D+00
                    CP:  1.48D+00  1.37D+00  1.37D+00
 E= -2900.40211467540     Delta-E=       -0.000000151257 Rises=F Damp=F
 DIIS: error= 8.40D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40211467540     IErMin=14 ErrMin= 8.40D-06
 ErrMax= 8.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-08 BMatP= 1.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.698D-04 0.104D-03 0.111D-04 0.823D-04-0.736D-04-0.129D-02
 Coeff-Com: -0.225D-03 0.358D-02 0.151D-01-0.234D-02-0.831D-01-0.279D+00
 Coeff-Com:  0.276D+00 0.107D+01
 Coeff:     -0.698D-04 0.104D-03 0.111D-04 0.823D-04-0.736D-04-0.129D-02
 Coeff:     -0.225D-03 0.358D-02 0.151D-01-0.234D-02-0.831D-01-0.279D+00
 Coeff:      0.276D+00 0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=2.27D-04 DE=-1.51D-07 OVMax= 2.61D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  6.19D-01  2.28D-01  5.74D-01  7.63D-01  8.45D-01
                    CP:  1.30D+00  1.38D+00  1.20D+00  1.46D+00  1.53D+00
                    CP:  1.51D+00  1.46D+00  1.64D+00  1.95D+00
 E= -2900.40211481561     Delta-E=       -0.000000140211 Rises=F Damp=F
 DIIS: error= 7.20D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40211481561     IErMin=15 ErrMin= 7.20D-06
 ErrMax= 7.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 6.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-04 0.132D-04 0.173D-04 0.113D-03 0.106D-03 0.422D-03
 Coeff-Com: -0.476D-02-0.746D-02 0.711D-02 0.618D-01 0.480D-01-0.233D+00
 Coeff-Com: -0.526D+00 0.158D+00 0.150D+01
 Coeff:     -0.202D-04 0.132D-04 0.173D-04 0.113D-03 0.106D-03 0.422D-03
 Coeff:     -0.476D-02-0.746D-02 0.711D-02 0.618D-01 0.480D-01-0.233D+00
 Coeff:     -0.526D+00 0.158D+00 0.150D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.82D-06 MaxDP=4.84D-04 DE=-1.40D-07 OVMax= 3.80D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  6.19D-01  2.28D-01  5.74D-01  7.63D-01  8.45D-01
                    CP:  1.30D+00  1.38D+00  1.20D+00  1.46D+00  1.53D+00
                    CP:  1.53D+00  1.49D+00  2.10D+00  3.00D+00  2.09D+00
 E= -2900.40211496651     Delta-E=       -0.000000150902 Rises=F Damp=F
 DIIS: error= 5.28D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40211496651     IErMin=16 ErrMin= 5.28D-06
 ErrMax= 5.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 4.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-06-0.524D-05 0.295D-05-0.120D-04 0.102D-03 0.582D-03
 Coeff-Com: -0.683D-03-0.257D-02-0.655D-02 0.947D-02 0.541D-01 0.122D+00
 Coeff-Com: -0.254D+00-0.594D+00 0.282D+00 0.139D+01
 Coeff:     -0.100D-06-0.524D-05 0.295D-05-0.120D-04 0.102D-03 0.582D-03
 Coeff:     -0.683D-03-0.257D-02-0.655D-02 0.947D-02 0.541D-01 0.122D+00
 Coeff:     -0.254D+00-0.594D+00 0.282D+00 0.139D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.24D-06 MaxDP=3.12D-04 DE=-1.51D-07 OVMax= 3.66D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  6.19D-01  2.28D-01  5.74D-01  7.63D-01  8.45D-01
                    CP:  1.30D+00  1.38D+00  1.20D+00  1.47D+00  1.54D+00
                    CP:  1.55D+00  1.52D+00  2.44D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00
 E= -2900.40211506816     Delta-E=       -0.000000101647 Rises=F Damp=F
 DIIS: error= 3.58D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40211506816     IErMin=17 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 2.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-04-0.152D-04-0.112D-04-0.786D-04-0.314D-04-0.211D-03
 Coeff-Com:  0.324D-02 0.499D-02-0.620D-02-0.429D-01-0.213D-01 0.186D+00
 Coeff-Com:  0.321D+00-0.217D+00-0.101D+01 0.215D+00 0.157D+01
 Coeff:      0.164D-04-0.152D-04-0.112D-04-0.786D-04-0.314D-04-0.211D-03
 Coeff:      0.324D-02 0.499D-02-0.620D-02-0.429D-01-0.213D-01 0.186D+00
 Coeff:      0.321D+00-0.217D+00-0.101D+01 0.215D+00 0.157D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=3.16D-04 DE=-1.02D-07 OVMax= 3.81D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.61D-06    CP:  6.19D-01  2.28D-01  5.74D-01  7.63D-01  8.45D-01
                    CP:  1.30D+00  1.38D+00  1.20D+00  1.47D+00  1.54D+00
                    CP:  1.59D+00  1.56D+00  2.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00
 E= -2900.40211513347     Delta-E=       -0.000000065308 Rises=F Damp=F
 DIIS: error= 1.73D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40211513347     IErMin=18 ErrMin= 1.73D-06
 ErrMax= 1.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 1.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.975D-05-0.812D-05-0.462D-05-0.468D-05-0.572D-04-0.266D-03
 Coeff-Com:  0.116D-02 0.229D-02 0.126D-02-0.143D-01-0.291D-01-0.144D-01
 Coeff-Com:  0.196D+00 0.225D+00-0.395D+00-0.551D+00 0.357D+00 0.122D+01
 Coeff:      0.975D-05-0.812D-05-0.462D-05-0.468D-05-0.572D-04-0.266D-03
 Coeff:      0.116D-02 0.229D-02 0.126D-02-0.143D-01-0.291D-01-0.144D-01
 Coeff:      0.196D+00 0.225D+00-0.395D+00-0.551D+00 0.357D+00 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=3.46D-04 DE=-6.53D-08 OVMax= 2.17D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.47D-07    CP:  6.19D-01  2.28D-01  5.74D-01  7.63D-01  8.45D-01
                    CP:  1.30D+00  1.38D+00  1.21D+00  1.48D+00  1.55D+00
                    CP:  1.62D+00  1.60D+00  2.95D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.65D+00  1.63D+00
 E= -2900.40211515259     Delta-E=       -0.000000019118 Rises=F Damp=F
 DIIS: error= 7.32D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40211515259     IErMin=19 ErrMin= 7.32D-07
 ErrMax= 7.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 4.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.749D-06-0.893D-06 0.360D-05 0.227D-04-0.297D-04-0.435D-04
 Coeff-Com: -0.675D-03-0.856D-03 0.287D-02 0.986D-02-0.582D-02-0.775D-01
 Coeff-Com: -0.403D-01 0.185D+00 0.224D+00-0.300D+00-0.492D+00 0.477D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.749D-06-0.893D-06 0.360D-05 0.227D-04-0.297D-04-0.435D-04
 Coeff:     -0.675D-03-0.856D-03 0.287D-02 0.986D-02-0.582D-02-0.775D-01
 Coeff:     -0.403D-01 0.185D+00 0.224D+00-0.300D+00-0.492D+00 0.477D+00
 Coeff:      0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.55D-04 DE=-1.91D-08 OVMax= 1.02D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.13D-07    CP:  6.19D-01  2.28D-01  5.74D-01  7.63D-01  8.45D-01
                    CP:  1.30D+00  1.38D+00  1.21D+00  1.48D+00  1.55D+00
                    CP:  1.63D+00  1.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.91D+00  1.92D+00  1.48D+00
 E= -2900.40211515687     Delta-E=       -0.000000004281 Rises=F Damp=F
 DIIS: error= 3.31D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40211515687     IErMin=20 ErrMin= 3.31D-07
 ErrMax= 3.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 1.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-05 0.572D-05 0.246D-05-0.353D-05 0.902D-05 0.544D-04
 Coeff-Com: -0.276D-03-0.505D-03-0.187D-03 0.286D-02 0.532D-02 0.290D-02
 Coeff-Com: -0.437D-01-0.429D-01 0.946D-01 0.112D+00-0.982D-01-0.270D+00
 Coeff-Com:  0.267D-01 0.121D+01
 Coeff:     -0.513D-05 0.572D-05 0.246D-05-0.353D-05 0.902D-05 0.544D-04
 Coeff:     -0.276D-03-0.505D-03-0.187D-03 0.286D-02 0.532D-02 0.290D-02
 Coeff:     -0.437D-01-0.429D-01 0.946D-01 0.112D+00-0.982D-01-0.270D+00
 Coeff:      0.267D-01 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.66D-07 MaxDP=6.55D-05 DE=-4.28D-09 OVMax= 2.88D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40211515726     Delta-E=       -0.000000000395 Rises=F Damp=F
 DIIS: error= 2.56D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40211515726     IErMin=20 ErrMin= 2.56D-07
 ErrMax= 2.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 3.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-06-0.487D-06-0.593D-05 0.661D-05 0.670D-06 0.136D-03
 Coeff-Com:  0.202D-03-0.466D-03-0.218D-02 0.130D-02 0.164D-01 0.690D-02
 Coeff-Com: -0.415D-01-0.387D-01 0.605D-01 0.102D+00-0.109D+00-0.212D+00
 Coeff-Com:  0.827D-02 0.121D+01
 Coeff:     -0.211D-06-0.487D-06-0.593D-05 0.661D-05 0.670D-06 0.136D-03
 Coeff:      0.202D-03-0.466D-03-0.218D-02 0.130D-02 0.164D-01 0.690D-02
 Coeff:     -0.415D-01-0.387D-01 0.605D-01 0.102D+00-0.109D+00-0.212D+00
 Coeff:      0.827D-02 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=1.38D-05 DE=-3.95D-10 OVMax= 1.17D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.00D+00
 E= -2900.40211515753     Delta-E=       -0.000000000273 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40211515753     IErMin=20 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-11 BMatP= 1.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.748D-06 0.325D-05 0.324D-05-0.263D-04 0.818D-04 0.180D-03
 Coeff-Com:  0.500D-04-0.923D-03-0.578D-03 0.196D-02 0.105D-01-0.128D-02
 Coeff-Com: -0.288D-01-0.806D-02 0.514D-01 0.276D-01-0.667D-01-0.312D+00
 Coeff-Com:  0.397D+00 0.929D+00
 Coeff:     -0.748D-06 0.325D-05 0.324D-05-0.263D-04 0.818D-04 0.180D-03
 Coeff:      0.500D-04-0.923D-03-0.578D-03 0.196D-02 0.105D-01-0.128D-02
 Coeff:     -0.288D-01-0.806D-02 0.514D-01 0.276D-01-0.667D-01-0.312D+00
 Coeff:      0.397D+00 0.929D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=9.92D-08 MaxDP=1.16D-05 DE=-2.73D-10 OVMax= 6.99D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.68D-08    CP:  1.00D+00  1.34D+00
 E= -2900.40211515777     Delta-E=       -0.000000000238 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40211515777     IErMin=20 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 7.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-05-0.804D-05 0.254D-04-0.113D-03-0.227D-03 0.172D-03
 Coeff-Com:  0.173D-02-0.487D-03-0.126D-01-0.668D-02 0.310D-01 0.359D-01
 Coeff-Com: -0.464D-01-0.906D-01 0.805D-01 0.198D+00 0.367D-01-0.111D+01
 Coeff-Com: -0.166D+00 0.205D+01
 Coeff:      0.139D-05-0.804D-05 0.254D-04-0.113D-03-0.227D-03 0.172D-03
 Coeff:      0.173D-02-0.487D-03-0.126D-01-0.668D-02 0.310D-01 0.359D-01
 Coeff:     -0.464D-01-0.906D-01 0.805D-01 0.198D+00 0.367D-01-0.111D+01
 Coeff:     -0.166D+00 0.205D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=2.62D-05 DE=-2.38D-10 OVMax= 1.36D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.59D-08    CP:  1.00D+00  2.13D+00  2.54D+00
 E= -2900.40211515792     Delta-E=       -0.000000000148 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40211515792     IErMin=20 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 5.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-06 0.115D-04-0.608D-04-0.956D-04-0.107D-04 0.333D-03
 Coeff-Com: -0.308D-03-0.155D-02-0.358D-02 0.761D-02 0.113D-01-0.739D-02
 Coeff-Com: -0.307D-01 0.381D-02 0.591D-01 0.155D+00-0.336D+00-0.605D+00
 Coeff-Com:  0.866D-01 0.166D+01
 Coeff:      0.233D-06 0.115D-04-0.608D-04-0.956D-04-0.107D-04 0.333D-03
 Coeff:     -0.308D-03-0.155D-02-0.358D-02 0.761D-02 0.113D-01-0.739D-02
 Coeff:     -0.307D-01 0.381D-02 0.591D-01 0.155D+00-0.336D+00-0.605D+00
 Coeff:      0.866D-01 0.166D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=2.42D-05 DE=-1.48D-10 OVMax= 1.44D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.95D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2900.40211515819     Delta-E=       -0.000000000270 Rises=F Damp=F
 DIIS: error= 6.44D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40211515819     IErMin=20 ErrMin= 6.44D-08
 ErrMax= 6.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-12 BMatP= 2.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-04 0.280D-04 0.117D-03 0.172D-03-0.508D-03-0.795D-03
 Coeff-Com:  0.154D-02 0.144D-02-0.782D-03-0.514D-02 0.157D-02 0.127D-01
 Coeff-Com: -0.104D-01-0.340D-01 0.156D-01 0.299D+00-0.125D+00-0.881D+00
 Coeff-Com:  0.595D+00 0.113D+01
 Coeff:     -0.272D-04 0.280D-04 0.117D-03 0.172D-03-0.508D-03-0.795D-03
 Coeff:      0.154D-02 0.144D-02-0.782D-03-0.514D-02 0.157D-02 0.127D-01
 Coeff:     -0.104D-01-0.340D-01 0.156D-01 0.299D+00-0.125D+00-0.881D+00
 Coeff:      0.595D+00 0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.34D-05 DE=-2.70D-10 OVMax= 9.31D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.77D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.59D+00  1.98D+00
 E= -2900.40211515834     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 2.96D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40211515834     IErMin=20 ErrMin= 2.96D-08
 ErrMax= 2.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 9.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-04 0.252D-04-0.387D-05-0.188D-03 0.102D-03 0.122D-02
 Coeff-Com:  0.132D-02-0.390D-02-0.381D-02 0.297D-02 0.112D-01-0.249D-02
 Coeff-Com: -0.216D-01-0.501D-01 0.150D+00 0.164D+00-0.181D+00-0.367D+00
 Coeff-Com:  0.182D+00 0.112D+01
 Coeff:      0.191D-04 0.252D-04-0.387D-05-0.188D-03 0.102D-03 0.122D-02
 Coeff:      0.132D-02-0.390D-02-0.381D-02 0.297D-02 0.112D-01-0.249D-02
 Coeff:     -0.216D-01-0.501D-01 0.150D+00 0.164D+00-0.181D+00-0.367D+00
 Coeff:      0.182D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.66D-08 MaxDP=4.33D-06 DE=-1.50D-10 OVMax= 3.24D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.73D+00  2.22D+00
                    CP:  1.28D+00
 E= -2900.40211515821     Delta-E=        0.000000000127 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40211515834     IErMin=20 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-13 BMatP= 2.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-05-0.730D-05 0.329D-05 0.759D-04 0.425D-04 0.351D-03
 Coeff-Com: -0.887D-03-0.531D-03 0.859D-03 0.160D-02-0.438D-03-0.194D-02
 Coeff-Com: -0.120D-01 0.310D-02 0.491D-01 0.581D-01-0.142D+00-0.106D+00
 Coeff-Com:  0.199D+00 0.951D+00
 Coeff:     -0.190D-05-0.730D-05 0.329D-05 0.759D-04 0.425D-04 0.351D-03
 Coeff:     -0.887D-03-0.531D-03 0.859D-03 0.160D-02-0.438D-03-0.194D-02
 Coeff:     -0.120D-01 0.310D-02 0.491D-01 0.581D-01-0.142D+00-0.106D+00
 Coeff:      0.199D+00 0.951D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=8.63D-09 MaxDP=9.10D-07 DE= 1.27D-10 OVMax= 8.28D-07

 Error on total polarization charges =  0.01385
 SCF Done:  E(UBHandHLYP) =  -2900.40211516     A.U. after   27 cycles
            NFock= 27  Conv=0.86D-08     -V/T= 2.0034
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890666935129D+03 PE=-1.078046407407D+04 EE= 3.032955736752D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 10:05:59 2021, MaxMem=  4294967296 cpu:      5808.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.13430173D+03


 **** Warning!!: The largest beta MO coefficient is  0.14135829D+03

 Leave Link  801 at Wed May 26 10:06:00 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 10:06:00 2021, MaxMem=  4294967296 cpu:        10.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 10:06:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 10:13:17 2021, MaxMem=  4294967296 cpu:      6947.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 1.72D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.20D+01 4.42D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.55D-01 8.26D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 3.02D-03 4.02D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.82D-05 6.51D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.45D-07 3.07D-05.
     96 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.13D-09 2.32D-06.
     35 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.38D-11 2.20D-07.
      4 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.20D-13 1.61D-08.
      3 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.68D-15 2.62D-09.
      1 vectors produced by pass 10 Test12= 5.85D-14 1.00D-09 XBig12= 1.78D-16 1.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.61 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 10:45:47 2021, MaxMem=  4294967296 cpu:     31166.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41363-102.75104 -39.81403 -34.87664 -34.87585
 Alpha  occ. eigenvalues --  -34.84098 -19.80103 -19.78590 -19.75656 -19.74138
 Alpha  occ. eigenvalues --  -19.73487 -19.70357 -14.87390 -14.87305 -10.79458
 Alpha  occ. eigenvalues --  -10.77885 -10.68486 -10.67407 -10.61466 -10.60326
 Alpha  occ. eigenvalues --   -9.82885  -7.47934  -7.47661  -7.47626  -4.79680
 Alpha  occ. eigenvalues --   -3.24367  -3.24205  -3.17228  -1.31796  -1.29572
 Alpha  occ. eigenvalues --   -1.22601  -1.19599  -1.18595  -1.14772  -1.08620
 Alpha  occ. eigenvalues --   -1.08159  -0.90636  -0.90209  -0.87120  -0.80525
 Alpha  occ. eigenvalues --   -0.79958  -0.76811  -0.72690  -0.67220  -0.65252
 Alpha  occ. eigenvalues --   -0.64784  -0.64495  -0.62868  -0.61926  -0.61041
 Alpha  occ. eigenvalues --   -0.60562  -0.58916  -0.58366  -0.58050  -0.56928
 Alpha  occ. eigenvalues --   -0.55841  -0.55053  -0.54402  -0.54025  -0.53050
 Alpha  occ. eigenvalues --   -0.52629  -0.51394  -0.50812  -0.50568  -0.49749
 Alpha  occ. eigenvalues --   -0.48694  -0.47549  -0.47169  -0.46221  -0.45058
 Alpha  occ. eigenvalues --   -0.44374  -0.44299  -0.42633  -0.41988  -0.41658
 Alpha  occ. eigenvalues --   -0.39967  -0.39499  -0.38619  -0.35009  -0.34810
 Alpha  occ. eigenvalues --   -0.34321
 Alpha virt. eigenvalues --   -0.00937   0.00152   0.00971   0.01343   0.02045
 Alpha virt. eigenvalues --    0.02152   0.03385   0.03529   0.03940   0.04408
 Alpha virt. eigenvalues --    0.04762   0.05230   0.05666   0.06158   0.06317
 Alpha virt. eigenvalues --    0.07334   0.07608   0.08039   0.08091   0.08600
 Alpha virt. eigenvalues --    0.09502   0.09657   0.09922   0.10635   0.10943
 Alpha virt. eigenvalues --    0.11810   0.12174   0.12856   0.13258   0.13496
 Alpha virt. eigenvalues --    0.13960   0.14462   0.14794   0.14916   0.15106
 Alpha virt. eigenvalues --    0.15590   0.15901   0.16375   0.16537   0.16779
 Alpha virt. eigenvalues --    0.17161   0.17332   0.17582   0.18102   0.18313
 Alpha virt. eigenvalues --    0.19009   0.19302   0.19488   0.19748   0.20223
 Alpha virt. eigenvalues --    0.20570   0.21118   0.21248   0.21410   0.21989
 Alpha virt. eigenvalues --    0.22899   0.23246   0.23608   0.24104   0.24454
 Alpha virt. eigenvalues --    0.24886   0.25164   0.25304   0.25953   0.26394
 Alpha virt. eigenvalues --    0.26441   0.26850   0.27360   0.28010   0.28302
 Alpha virt. eigenvalues --    0.28540   0.28699   0.29499   0.30042   0.31033
 Alpha virt. eigenvalues --    0.31107   0.31706   0.31853   0.32549   0.32611
 Alpha virt. eigenvalues --    0.32732   0.33703   0.34283   0.34711   0.34834
 Alpha virt. eigenvalues --    0.35249   0.35855   0.36088   0.36287   0.37066
 Alpha virt. eigenvalues --    0.38544   0.38705   0.39423   0.39725   0.40054
 Alpha virt. eigenvalues --    0.40548   0.40842   0.41772   0.42979   0.43085
 Alpha virt. eigenvalues --    0.43256   0.43864   0.45041   0.45342   0.46310
 Alpha virt. eigenvalues --    0.46664   0.47526   0.47719   0.48808   0.49974
 Alpha virt. eigenvalues --    0.50655   0.52750   0.53492   0.54986   0.56148
 Alpha virt. eigenvalues --    0.57415   0.58098   0.58950   0.60122   0.60851
 Alpha virt. eigenvalues --    0.65388   0.71943   0.74537   0.75121   0.77589
 Alpha virt. eigenvalues --    0.78317   0.78842   0.79883   0.80599   0.81450
 Alpha virt. eigenvalues --    0.82630   0.84158   0.84856   0.86535   0.87073
 Alpha virt. eigenvalues --    0.87460   0.88029   0.89760   0.90106   0.92293
 Alpha virt. eigenvalues --    0.93861   0.94658   0.95652   0.96773   0.99372
 Alpha virt. eigenvalues --    1.01596   1.03142   1.03299   1.04914   1.05240
 Alpha virt. eigenvalues --    1.06704   1.07545   1.07909   1.09328   1.09836
 Alpha virt. eigenvalues --    1.10786   1.11089   1.12351   1.13259   1.14104
 Alpha virt. eigenvalues --    1.14865   1.15902   1.16566   1.17032   1.17548
 Alpha virt. eigenvalues --    1.18820   1.21559   1.22084   1.23142   1.23879
 Alpha virt. eigenvalues --    1.24405   1.25252   1.25754   1.26355   1.27645
 Alpha virt. eigenvalues --    1.28266   1.29822   1.30936   1.31459   1.32163
 Alpha virt. eigenvalues --    1.33104   1.33621   1.34343   1.35840   1.37294
 Alpha virt. eigenvalues --    1.38565   1.39595   1.40467   1.40697   1.41430
 Alpha virt. eigenvalues --    1.43855   1.44798   1.46169   1.46602   1.48336
 Alpha virt. eigenvalues --    1.50281   1.51337   1.51951   1.53087   1.54239
 Alpha virt. eigenvalues --    1.57226   1.59432   1.60097   1.61339   1.62820
 Alpha virt. eigenvalues --    1.63357   1.65073   1.66524   1.68163   1.68349
 Alpha virt. eigenvalues --    1.69317   1.70887   1.72597   1.73219   1.74265
 Alpha virt. eigenvalues --    1.74302   1.77396   1.80696   1.81272   1.82766
 Alpha virt. eigenvalues --    1.85255   1.86426   1.87849   1.88693   1.91476
 Alpha virt. eigenvalues --    1.93239   1.94326   1.95259   1.96547   1.97279
 Alpha virt. eigenvalues --    1.99440   2.00485   2.00989   2.02905   2.03517
 Alpha virt. eigenvalues --    2.05470   2.06877   2.10100   2.11465   2.13910
 Alpha virt. eigenvalues --    2.14319   2.14671   2.15780   2.16511   2.17270
 Alpha virt. eigenvalues --    2.17896   2.19437   2.21544   2.23114   2.25113
 Alpha virt. eigenvalues --    2.26042   2.27425   2.28867   2.32005   2.32517
 Alpha virt. eigenvalues --    2.35627   2.37623   2.38592   2.39322   2.40434
 Alpha virt. eigenvalues --    2.41520   2.41689   2.42232   2.43263   2.43648
 Alpha virt. eigenvalues --    2.45203   2.45861   2.47780   2.50364   2.51324
 Alpha virt. eigenvalues --    2.52053   2.52294   2.53672   2.54512   2.55733
 Alpha virt. eigenvalues --    2.58437   2.58930   2.60999   2.61942   2.63032
 Alpha virt. eigenvalues --    2.63291   2.64052   2.65884   2.67964   2.68869
 Alpha virt. eigenvalues --    2.69357   2.69881   2.71769   2.72623   2.72934
 Alpha virt. eigenvalues --    2.75472   2.76515   2.77676   2.77987   2.79033
 Alpha virt. eigenvalues --    2.79467   2.80027   2.80872   2.81954   2.82258
 Alpha virt. eigenvalues --    2.83575   2.85851   2.86877   2.89734   2.90625
 Alpha virt. eigenvalues --    2.92177   2.94064   2.97149   2.98889   2.99908
 Alpha virt. eigenvalues --    3.01533   3.02472   3.03217   3.04960   3.05659
 Alpha virt. eigenvalues --    3.09842   3.13141   3.14376   3.16011   3.17703
 Alpha virt. eigenvalues --    3.18159   3.18736   3.22528   3.25315   3.37010
 Alpha virt. eigenvalues --    3.37364   3.40648   3.41255   3.50429   3.51632
 Alpha virt. eigenvalues --    3.54289   3.55209   3.58332   3.60123   3.60772
 Alpha virt. eigenvalues --    3.61909   3.64314   3.64837   3.67300   3.68109
 Alpha virt. eigenvalues --    3.70822   3.72203   3.74009   3.79742   4.05205
 Alpha virt. eigenvalues --    4.08548   4.22142   4.35247   4.49177   4.50735
 Alpha virt. eigenvalues --    4.56817   4.57856   4.62720   4.65861   4.67745
 Alpha virt. eigenvalues --    4.69478   4.73047   4.76708   4.92147   4.92562
 Alpha virt. eigenvalues --    4.95879   5.01324  41.63330
  Beta  occ. eigenvalues -- -325.41323-102.75041 -39.78525 -34.84167 -34.84123
  Beta  occ. eigenvalues --  -34.83346 -19.80100 -19.78590 -19.75482 -19.74144
  Beta  occ. eigenvalues --  -19.73494 -19.70358 -14.87166 -14.87098 -10.79462
  Beta  occ. eigenvalues --  -10.77882 -10.68490 -10.67413 -10.61462 -10.60319
  Beta  occ. eigenvalues --   -9.82824  -7.47728  -7.47625  -7.47590  -4.73146
  Beta  occ. eigenvalues --   -3.15240  -3.14226  -3.14222  -1.31694  -1.29574
  Beta  occ. eigenvalues --   -1.22355  -1.19604  -1.18605  -1.14773  -1.08286
  Beta  occ. eigenvalues --   -1.07799  -0.90531  -0.90091  -0.86624  -0.80446
  Beta  occ. eigenvalues --   -0.79939  -0.76606  -0.72652  -0.67050  -0.65108
  Beta  occ. eigenvalues --   -0.64550  -0.62825  -0.62310  -0.61644  -0.61035
  Beta  occ. eigenvalues --   -0.59139  -0.58277  -0.57423  -0.56674  -0.55237
  Beta  occ. eigenvalues --   -0.54299  -0.53556  -0.52823  -0.51474  -0.51194
  Beta  occ. eigenvalues --   -0.50754  -0.50247  -0.49701  -0.49199  -0.48322
  Beta  occ. eigenvalues --   -0.47400  -0.47143  -0.46235  -0.45031  -0.44242
  Beta  occ. eigenvalues --   -0.44041  -0.42626  -0.42362  -0.41297  -0.40847
  Beta  occ. eigenvalues --   -0.39525  -0.38257  -0.37307  -0.34638  -0.34356
  Beta virt. eigenvalues --   -0.03114  -0.00917   0.00170   0.00974   0.01356
  Beta virt. eigenvalues --    0.02059   0.02159   0.03405   0.03547   0.03959
  Beta virt. eigenvalues --    0.04420   0.04782   0.05245   0.05669   0.06168
  Beta virt. eigenvalues --    0.06322   0.07349   0.07628   0.08060   0.08111
  Beta virt. eigenvalues --    0.08635   0.09523   0.09677   0.09928   0.10645
  Beta virt. eigenvalues --    0.10954   0.11829   0.12187   0.12881   0.13275
  Beta virt. eigenvalues --    0.13538   0.13971   0.14484   0.14808   0.14925
  Beta virt. eigenvalues --    0.15212   0.15641   0.15943   0.16476   0.16589
  Beta virt. eigenvalues --    0.16788   0.17196   0.17341   0.17599   0.18125
  Beta virt. eigenvalues --    0.18337   0.19011   0.19318   0.19493   0.19804
  Beta virt. eigenvalues --    0.20247   0.20593   0.21156   0.21284   0.21450
  Beta virt. eigenvalues --    0.22011   0.22985   0.23293   0.23648   0.24150
  Beta virt. eigenvalues --    0.24475   0.24900   0.25209   0.25337   0.26013
  Beta virt. eigenvalues --    0.26458   0.26490   0.26909   0.27372   0.28138
  Beta virt. eigenvalues --    0.28345   0.28560   0.28731   0.29532   0.30080
  Beta virt. eigenvalues --    0.31069   0.31138   0.31754   0.31877   0.32583
  Beta virt. eigenvalues --    0.32674   0.32768   0.33738   0.34327   0.34773
  Beta virt. eigenvalues --    0.34878   0.35319   0.35919   0.36134   0.36335
  Beta virt. eigenvalues --    0.37120   0.38637   0.38757   0.39457   0.39794
  Beta virt. eigenvalues --    0.40116   0.40596   0.40875   0.41829   0.43050
  Beta virt. eigenvalues --    0.43135   0.43307   0.43935   0.45107   0.45381
  Beta virt. eigenvalues --    0.46342   0.46700   0.47562   0.47782   0.48876
  Beta virt. eigenvalues --    0.50062   0.50708   0.52790   0.53537   0.55076
  Beta virt. eigenvalues --    0.56332   0.57524   0.58197   0.59085   0.60244
  Beta virt. eigenvalues --    0.61032   0.65902   0.72102   0.74658   0.75175
  Beta virt. eigenvalues --    0.77650   0.78411   0.78963   0.79936   0.80638
  Beta virt. eigenvalues --    0.81564   0.82827   0.84206   0.84928   0.86591
  Beta virt. eigenvalues --    0.87145   0.87577   0.88070   0.89839   0.90200
  Beta virt. eigenvalues --    0.92527   0.93909   0.94730   0.96042   0.96997
  Beta virt. eigenvalues --    0.99456   1.01852   1.03292   1.03415   1.05059
  Beta virt. eigenvalues --    1.05722   1.06881   1.07671   1.07952   1.09449
  Beta virt. eigenvalues --    1.09913   1.10852   1.11139   1.12501   1.13319
  Beta virt. eigenvalues --    1.14174   1.15043   1.15960   1.16795   1.17123
  Beta virt. eigenvalues --    1.17636   1.18886   1.21640   1.22165   1.23219
  Beta virt. eigenvalues --    1.23922   1.24432   1.25271   1.25827   1.26427
  Beta virt. eigenvalues --    1.27670   1.28321   1.29892   1.30963   1.31480
  Beta virt. eigenvalues --    1.32219   1.33254   1.33644   1.34380   1.35999
  Beta virt. eigenvalues --    1.37336   1.38705   1.39648   1.40542   1.40728
  Beta virt. eigenvalues --    1.41566   1.43922   1.44866   1.46227   1.46755
  Beta virt. eigenvalues --    1.48356   1.50323   1.51358   1.52016   1.53176
  Beta virt. eigenvalues --    1.54360   1.57336   1.59581   1.60211   1.61369
  Beta virt. eigenvalues --    1.62871   1.63420   1.65127   1.66561   1.68225
  Beta virt. eigenvalues --    1.68485   1.69338   1.70947   1.72760   1.73278
  Beta virt. eigenvalues --    1.74288   1.74346   1.77561   1.80843   1.81723
  Beta virt. eigenvalues --    1.82816   1.85331   1.86491   1.87961   1.88849
  Beta virt. eigenvalues --    1.91540   1.93424   1.94410   1.95321   1.96703
  Beta virt. eigenvalues --    1.97372   1.99523   2.00574   2.01111   2.03003
  Beta virt. eigenvalues --    2.03642   2.05734   2.07353   2.10202   2.11632
  Beta virt. eigenvalues --    2.13963   2.14396   2.14803   2.15838   2.16649
  Beta virt. eigenvalues --    2.17467   2.17988   2.19604   2.21650   2.23323
  Beta virt. eigenvalues --    2.25246   2.26113   2.27466   2.28919   2.32217
  Beta virt. eigenvalues --    2.32896   2.35822   2.37905   2.38631   2.39488
  Beta virt. eigenvalues --    2.40502   2.41662   2.41729   2.42323   2.43534
  Beta virt. eigenvalues --    2.43806   2.45578   2.46055   2.48288   2.50514
  Beta virt. eigenvalues --    2.51608   2.52468   2.52572   2.53956   2.54601
  Beta virt. eigenvalues --    2.56303   2.58689   2.59319   2.61137   2.62214
  Beta virt. eigenvalues --    2.63368   2.63614   2.64123   2.66236   2.68125
  Beta virt. eigenvalues --    2.68961   2.69451   2.69969   2.71873   2.72742
  Beta virt. eigenvalues --    2.73941   2.76344   2.76628   2.77697   2.78123
  Beta virt. eigenvalues --    2.79255   2.79870   2.80131   2.81882   2.82381
  Beta virt. eigenvalues --    2.82905   2.84076   2.85976   2.87152   2.89886
  Beta virt. eigenvalues --    2.91382   2.93045   2.94928   2.97363   2.99005
  Beta virt. eigenvalues --    3.00371   3.01976   3.02598   3.03682   3.05289
  Beta virt. eigenvalues --    3.05848   3.11324   3.13257   3.14508   3.16147
  Beta virt. eigenvalues --    3.17852   3.18238   3.18747   3.22610   3.25348
  Beta virt. eigenvalues --    3.37059   3.37555   3.40674   3.41263   3.50471
  Beta virt. eigenvalues --    3.51703   3.54325   3.55284   3.58340   3.60128
  Beta virt. eigenvalues --    3.60786   3.61927   3.64326   3.64860   3.67349
  Beta virt. eigenvalues --    3.68135   3.70898   3.72280   3.74031   3.79748
  Beta virt. eigenvalues --    4.05964   4.10066   4.23744   4.35261   4.49246
  Beta virt. eigenvalues --    4.50762   4.56892   4.57883   4.62881   4.65914
  Beta virt. eigenvalues --    4.67811   4.69573   4.73131   4.76737   4.92182
  Beta virt. eigenvalues --    4.92660   4.95913   5.01463  41.65201
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.158782  -0.969462  -0.089145  -0.032092   0.059017  -0.011761
     2  C   -0.969462   7.203826  -0.172302  -0.063495  -0.109217  -0.018003
     3  C   -0.089145  -0.172302   5.658607   0.470799   0.415044   0.368666
     4  H   -0.032092  -0.063495   0.470799   0.510083  -0.028771  -0.034029
     5  H    0.059017  -0.109217   0.415044  -0.028771   0.562102  -0.034362
     6  H   -0.011761  -0.018003   0.368666  -0.034029  -0.034362   0.517682
     7  N    0.247931  -0.234255  -0.099407  -0.023203   0.024717   0.004201
     8  H   -0.113950   0.455521  -0.034840  -0.004776  -0.013962   0.005635
     9  H    0.029691  -0.097271  -0.000284  -0.005655  -0.000398   0.007449
    10  H    0.044820  -0.114626   0.010385  -0.003785   0.000999   0.001541
    11  O    0.245101   0.007296  -0.008914   0.000665  -0.000202  -0.001898
    12  H   -0.038828   0.015451   0.010292   0.006426   0.000550  -0.005622
    13  O    0.348051  -0.148553   0.000756  -0.001124  -0.000004   0.000667
    14  Cu  -0.562141   0.437486  -0.025598   0.016315  -0.015786   0.004247
    15  Cl  -0.004482  -0.020598   0.004708   0.000368  -0.000349  -0.000407
    16  C   -0.020065  -0.022781  -0.023153  -0.001188   0.000052   0.000446
    17  C    0.049643  -0.011398   0.018361   0.000638   0.000611  -0.001203
    18  C   -0.003212  -0.007648  -0.001338   0.000029   0.000001   0.000033
    19  H    0.000054   0.000886   0.000143   0.000211  -0.000002  -0.000070
    20  H    0.000803  -0.000534   0.000076  -0.000019   0.000004   0.000002
    21  H   -0.000373  -0.000354  -0.000003  -0.000034   0.000001   0.000009
    22  N   -0.046140   0.000003   0.000069  -0.002538   0.000366   0.000760
    23  H    0.004648  -0.001275   0.000289   0.000109   0.000015  -0.000068
    24  H   -0.005876   0.016632  -0.003400   0.000460  -0.000029  -0.000071
    25  H   -0.003728  -0.002072  -0.000021   0.000011  -0.000077   0.000119
    26  O   -0.002060  -0.001933  -0.000464   0.000021  -0.000021  -0.000013
    27  H    0.000224  -0.001639  -0.000566   0.000018   0.000007  -0.000006
    28  O   -0.016221   0.013157   0.008951  -0.000129  -0.000198  -0.000129
    29  O   -0.007099   0.002222  -0.000134   0.000002  -0.000022  -0.000006
    30  O   -0.045976   0.054975   0.000735   0.000360  -0.000148  -0.000012
    31  H    0.000662   0.000052   0.000020  -0.000001   0.000008   0.000002
    32  H    0.001237  -0.003605   0.000049   0.000146  -0.000065  -0.000119
    33  H    0.003557  -0.004950  -0.000247  -0.000108   0.000044   0.000024
    34  H   -0.002204  -0.002108   0.000291   0.000000  -0.000029  -0.000008
               7          8          9         10         11         12
     1  C    0.247931  -0.113950   0.029691   0.044820   0.245101  -0.038828
     2  C   -0.234255   0.455521  -0.097271  -0.114626   0.007296   0.015451
     3  C   -0.099407  -0.034840  -0.000284   0.010385  -0.008914   0.010292
     4  H   -0.023203  -0.004776  -0.005655  -0.003785   0.000665   0.006426
     5  H    0.024717  -0.013962  -0.000398   0.000999  -0.000202   0.000550
     6  H    0.004201   0.005635   0.007449   0.001541  -0.001898  -0.005622
     7  N    7.478690  -0.053574   0.357039   0.368218  -0.005652   0.004972
     8  H   -0.053574   0.500689  -0.005239   0.006051   0.004012  -0.004651
     9  H    0.357039  -0.005239   0.350493  -0.015463  -0.001627  -0.001468
    10  H    0.368218   0.006051  -0.015463   0.327649  -0.000222   0.000807
    11  O   -0.005652   0.004012  -0.001627  -0.000222   7.999416   0.211254
    12  H    0.004972  -0.004651  -0.001468   0.000807   0.211254   0.366789
    13  O    0.043863   0.002656   0.003128   0.003061  -0.049687   0.008462
    14  Cu  -0.739166   0.022827  -0.025077  -0.050339  -0.007221  -0.012276
    15  Cl  -0.022298   0.001506   0.000135   0.001464   0.000001   0.000591
    16  C    0.033221   0.008494   0.007815  -0.003008   0.003455   0.001209
    17  C    0.057203  -0.014405  -0.004818   0.004278  -0.002857  -0.000761
    18  C   -0.014094   0.000394  -0.004378   0.000292  -0.000026  -0.000128
    19  H   -0.001363   0.000041  -0.002104   0.000006  -0.000004   0.000010
    20  H    0.001180  -0.000086   0.000405   0.000079  -0.000002   0.000001
    21  H   -0.000074  -0.000005   0.000506  -0.000028   0.000001  -0.000005
    22  N    0.101755   0.002546   0.011210   0.004463   0.000704  -0.000601
    23  H    0.004137  -0.000167  -0.001031   0.000611  -0.000031   0.000053
    24  H    0.006939   0.000823  -0.005896  -0.001490   0.000114   0.000097
    25  H   -0.010937   0.000422   0.001797   0.000017  -0.000015  -0.000036
    26  O   -0.002287   0.001181  -0.001264   0.000243  -0.000012  -0.000027
    27  H    0.000580  -0.000217   0.000013   0.000060   0.000070   0.000051
    28  O   -0.044242   0.002805   0.005163   0.004492  -0.000487   0.000104
    29  O   -0.000302   0.000707  -0.000067  -0.000023   0.000157   0.000009
    30  O   -0.054102   0.002410   0.003007  -0.002439   0.000115   0.000018
    31  H    0.000014  -0.000082   0.000001   0.000000   0.000035  -0.000039
    32  H    0.000304   0.000063  -0.000582   0.000974   0.000258   0.000094
    33  H    0.010330  -0.000184   0.000150  -0.000493   0.000000  -0.000039
    34  H    0.000098   0.000001   0.000240   0.000138  -0.000262   0.000150
              13         14         15         16         17         18
     1  C    0.348051  -0.562141  -0.004482  -0.020065   0.049643  -0.003212
     2  C   -0.148553   0.437486  -0.020598  -0.022781  -0.011398  -0.007648
     3  C    0.000756  -0.025598   0.004708  -0.023153   0.018361  -0.001338
     4  H   -0.001124   0.016315   0.000368  -0.001188   0.000638   0.000029
     5  H   -0.000004  -0.015786  -0.000349   0.000052   0.000611   0.000001
     6  H    0.000667   0.004247  -0.000407   0.000446  -0.001203   0.000033
     7  N    0.043863  -0.739166  -0.022298   0.033221   0.057203  -0.014094
     8  H    0.002656   0.022827   0.001506   0.008494  -0.014405   0.000394
     9  H    0.003128  -0.025077   0.000135   0.007815  -0.004818  -0.004378
    10  H    0.003061  -0.050339   0.001464  -0.003008   0.004278   0.000292
    11  O   -0.049687  -0.007221   0.000001   0.003455  -0.002857  -0.000026
    12  H    0.008462  -0.012276   0.000591   0.001209  -0.000761  -0.000128
    13  O    8.089776   0.096835   0.007132   0.017679  -0.021704  -0.001284
    14  Cu   0.096835  30.414014  -0.116897  -0.402239   0.285095   0.010530
    15  Cl   0.007132  -0.116897  17.560513   0.136522  -0.188913   0.020075
    16  C    0.017679  -0.402239   0.136522   7.006053  -2.281689  -0.153338
    17  C   -0.021704   0.285095  -0.188913  -2.281689   9.476678  -0.447822
    18  C   -0.001284   0.010530   0.020075  -0.153338  -0.447822   5.894869
    19  H   -0.000006   0.009424  -0.000445   0.001493  -0.024951   0.376692
    20  H   -0.000068   0.011109  -0.002741  -0.032671  -0.029082   0.444426
    21  H    0.000030  -0.014855   0.001933   0.041402  -0.166352   0.481655
    22  N    0.041906  -0.505419   0.111854   0.412284  -0.526802  -0.027387
    23  H    0.000779   0.002447  -0.005209  -0.044044   0.429929  -0.063835
    24  H    0.001021  -0.012863   0.000986   0.051932  -0.117169   0.004739
    25  H    0.000680  -0.009697   0.010302   0.029408  -0.117538   0.017723
    26  O    0.000014  -0.000085   0.003451   0.267086  -0.096162  -0.012125
    27  H   -0.000164   0.002707   0.000823   0.008595  -0.014005   0.007274
    28  O    0.005070   0.076261  -0.015413   0.501890  -0.191515  -0.034732
    29  O   -0.002237   0.021095  -0.036168   0.021102  -0.016525   0.000162
    30  O   -0.007559   0.036280  -0.044425   0.000272   0.017626  -0.004308
    31  H    0.000462  -0.003646   0.002396  -0.003851   0.003725   0.000303
    32  H   -0.002745  -0.000397   0.007596   0.000686  -0.002648   0.000370
    33  H    0.001747  -0.022227   0.003008  -0.002061   0.005659  -0.001238
    34  H    0.000007  -0.016199   0.063370  -0.000106  -0.009008   0.000773
              19         20         21         22         23         24
     1  C    0.000054   0.000803  -0.000373  -0.046140   0.004648  -0.005876
     2  C    0.000886  -0.000534  -0.000354   0.000003  -0.001275   0.016632
     3  C    0.000143   0.000076  -0.000003   0.000069   0.000289  -0.003400
     4  H    0.000211  -0.000019  -0.000034  -0.002538   0.000109   0.000460
     5  H   -0.000002   0.000004   0.000001   0.000366   0.000015  -0.000029
     6  H   -0.000070   0.000002   0.000009   0.000760  -0.000068  -0.000071
     7  N   -0.001363   0.001180  -0.000074   0.101755   0.004137   0.006939
     8  H    0.000041  -0.000086  -0.000005   0.002546  -0.000167   0.000823
     9  H   -0.002104   0.000405   0.000506   0.011210  -0.001031  -0.005896
    10  H    0.000006   0.000079  -0.000028   0.004463   0.000611  -0.001490
    11  O   -0.000004  -0.000002   0.000001   0.000704  -0.000031   0.000114
    12  H    0.000010   0.000001  -0.000005  -0.000601   0.000053   0.000097
    13  O   -0.000006  -0.000068   0.000030   0.041906   0.000779   0.001021
    14  Cu   0.009424   0.011109  -0.014855  -0.505419   0.002447  -0.012863
    15  Cl  -0.000445  -0.002741   0.001933   0.111854  -0.005209   0.000986
    16  C    0.001493  -0.032671   0.041402   0.412284  -0.044044   0.051932
    17  C   -0.024951  -0.029082  -0.166352  -0.526802   0.429929  -0.117169
    18  C    0.376692   0.444426   0.481655  -0.027387  -0.063835   0.004739
    19  H    0.527292  -0.035666  -0.031836  -0.007255   0.011309   0.006229
    20  H   -0.035666   0.525984  -0.022255  -0.022771  -0.009586  -0.006573
    21  H   -0.031836  -0.022255   0.512489   0.025647  -0.010856   0.000817
    22  N   -0.007255  -0.022771   0.025647   7.266412  -0.025882   0.339918
    23  H    0.011309  -0.009586  -0.010856  -0.025882   0.493746   0.008457
    24  H    0.006229  -0.006573   0.000817   0.339918   0.008457   0.355480
    25  H    0.002741  -0.001147   0.000250   0.360034  -0.006209  -0.022895
    26  O   -0.005139   0.001537   0.006736   0.004029  -0.004360   0.001047
    27  H    0.000445  -0.000155  -0.000290   0.003955   0.000175   0.000035
    28  O   -0.001066  -0.000217  -0.000667   0.025570  -0.004285  -0.001897
    29  O   -0.000021   0.000048   0.000066  -0.001277  -0.003104   0.000070
    30  O   -0.000360   0.000306   0.000134   0.021741  -0.000329  -0.002888
    31  H    0.000013   0.000007  -0.000031  -0.000320   0.000657  -0.000010
    32  H    0.000061  -0.000086  -0.000032  -0.001396   0.000207   0.000794
    33  H    0.000008  -0.000010  -0.000004   0.003518   0.000429  -0.000643
    34  H   -0.000152  -0.000133   0.000387   0.003841  -0.003187  -0.000328
              25         26         27         28         29         30
     1  C   -0.003728  -0.002060   0.000224  -0.016221  -0.007099  -0.045976
     2  C   -0.002072  -0.001933  -0.001639   0.013157   0.002222   0.054975
     3  C   -0.000021  -0.000464  -0.000566   0.008951  -0.000134   0.000735
     4  H    0.000011   0.000021   0.000018  -0.000129   0.000002   0.000360
     5  H   -0.000077  -0.000021   0.000007  -0.000198  -0.000022  -0.000148
     6  H    0.000119  -0.000013  -0.000006  -0.000129  -0.000006  -0.000012
     7  N   -0.010937  -0.002287   0.000580  -0.044242  -0.000302  -0.054102
     8  H    0.000422   0.001181  -0.000217   0.002805   0.000707   0.002410
     9  H    0.001797  -0.001264   0.000013   0.005163  -0.000067   0.003007
    10  H    0.000017   0.000243   0.000060   0.004492  -0.000023  -0.002439
    11  O   -0.000015  -0.000012   0.000070  -0.000487   0.000157   0.000115
    12  H   -0.000036  -0.000027   0.000051   0.000104   0.000009   0.000018
    13  O    0.000680   0.000014  -0.000164   0.005070  -0.002237  -0.007559
    14  Cu  -0.009697  -0.000085   0.002707   0.076261   0.021095   0.036280
    15  Cl   0.010302   0.003451   0.000823  -0.015413  -0.036168  -0.044425
    16  C    0.029408   0.267086   0.008595   0.501890   0.021102   0.000272
    17  C   -0.117538  -0.096162  -0.014005  -0.191515  -0.016525   0.017626
    18  C    0.017723  -0.012125   0.007274  -0.034732   0.000162  -0.004308
    19  H    0.002741  -0.005139   0.000445  -0.001066  -0.000021  -0.000360
    20  H   -0.001147   0.001537  -0.000155  -0.000217   0.000048   0.000306
    21  H    0.000250   0.006736  -0.000290  -0.000667   0.000066   0.000134
    22  N    0.360034   0.004029   0.003955   0.025570  -0.001277   0.021741
    23  H   -0.006209  -0.004360   0.000175  -0.004285  -0.003104  -0.000329
    24  H   -0.022895   0.001047   0.000035  -0.001897   0.000070  -0.002888
    25  H    0.338448   0.001665   0.000486   0.006749  -0.000382  -0.011159
    26  O    0.001665   8.144053   0.232054  -0.115528  -0.000996   0.000025
    27  H    0.000486   0.232054   0.316573   0.000721   0.001666  -0.000096
    28  O    0.006749  -0.115528   0.000721   8.226228  -0.002813   0.001303
    29  O   -0.000382  -0.000996   0.001666  -0.002813   8.245887  -0.000059
    30  O   -0.011159   0.000025  -0.000096   0.001303  -0.000059   8.155597
    31  H    0.000026  -0.000102  -0.000161   0.000982   0.266054  -0.000072
    32  H    0.001929   0.000046   0.000031   0.000501  -0.000050   0.280474
    33  H   -0.000536  -0.000020  -0.000010  -0.000293   0.000006   0.291304
    34  H    0.000896   0.000423  -0.000231  -0.002530   0.278141   0.000642
              31         32         33         34
     1  C    0.000662   0.001237   0.003557  -0.002204
     2  C    0.000052  -0.003605  -0.004950  -0.002108
     3  C    0.000020   0.000049  -0.000247   0.000291
     4  H   -0.000001   0.000146  -0.000108   0.000000
     5  H    0.000008  -0.000065   0.000044  -0.000029
     6  H    0.000002  -0.000119   0.000024  -0.000008
     7  N    0.000014   0.000304   0.010330   0.000098
     8  H   -0.000082   0.000063  -0.000184   0.000001
     9  H    0.000001  -0.000582   0.000150   0.000240
    10  H    0.000000   0.000974  -0.000493   0.000138
    11  O    0.000035   0.000258   0.000000  -0.000262
    12  H   -0.000039   0.000094  -0.000039   0.000150
    13  O    0.000462  -0.002745   0.001747   0.000007
    14  Cu  -0.003646  -0.000397  -0.022227  -0.016199
    15  Cl   0.002396   0.007596   0.003008   0.063370
    16  C   -0.003851   0.000686  -0.002061  -0.000106
    17  C    0.003725  -0.002648   0.005659  -0.009008
    18  C    0.000303   0.000370  -0.001238   0.000773
    19  H    0.000013   0.000061   0.000008  -0.000152
    20  H    0.000007  -0.000086  -0.000010  -0.000133
    21  H   -0.000031  -0.000032  -0.000004   0.000387
    22  N   -0.000320  -0.001396   0.003518   0.003841
    23  H    0.000657   0.000207   0.000429  -0.003187
    24  H   -0.000010   0.000794  -0.000643  -0.000328
    25  H    0.000026   0.001929  -0.000536   0.000896
    26  O   -0.000102   0.000046  -0.000020   0.000423
    27  H   -0.000161   0.000031  -0.000010  -0.000231
    28  O    0.000982   0.000501  -0.000293  -0.002530
    29  O    0.266054  -0.000050   0.000006   0.278141
    30  O   -0.000072   0.280474   0.291304   0.000642
    31  H    0.366291   0.000007  -0.000004  -0.027303
    32  H    0.000007   0.310078  -0.020846   0.000011
    33  H   -0.000004  -0.020846   0.308442   0.000028
    34  H   -0.027303   0.000011   0.000028   0.359015
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.045640   0.038793  -0.005722   0.001163  -0.002867   0.000790
     2  C    0.038793  -0.012502  -0.002906  -0.000146   0.001162  -0.000925
     3  C   -0.005722  -0.002906   0.003030  -0.000076   0.000414   0.000258
     4  H    0.001163  -0.000146  -0.000076   0.000101   0.000138  -0.000064
     5  H   -0.002867   0.001162   0.000414   0.000138   0.000720   0.000175
     6  H    0.000790  -0.000925   0.000258  -0.000064   0.000175  -0.000181
     7  N   -0.009805   0.002632  -0.003465  -0.000351  -0.000159   0.000253
     8  H    0.003389  -0.002867   0.000759  -0.000145   0.000392  -0.000059
     9  H   -0.000632   0.000464   0.000160   0.000109  -0.000093   0.000002
    10  H   -0.000926   0.000908   0.000028   0.000093  -0.000089   0.000060
    11  O   -0.001167  -0.004267   0.001827   0.000008   0.000231   0.000072
    12  H    0.001907   0.000300  -0.000832  -0.000068  -0.000091  -0.000056
    13  O    0.005937  -0.010036   0.002574  -0.000025   0.000101   0.000012
    14  Cu   0.004121  -0.006359   0.004519  -0.000256   0.000610  -0.000148
    15  Cl   0.002943  -0.003557   0.000364  -0.000034   0.000041  -0.000043
    16  C    0.001929  -0.000852  -0.000252  -0.000101   0.000037  -0.000006
    17  C   -0.001266  -0.000577   0.000453   0.000187  -0.000070   0.000026
    18  C    0.002063  -0.001145   0.000012  -0.000081   0.000038  -0.000035
    19  H   -0.000079   0.000088  -0.000010   0.000003  -0.000001   0.000001
    20  H   -0.000057   0.000042  -0.000009   0.000001  -0.000001   0.000001
    21  H    0.000116  -0.000104   0.000022  -0.000002   0.000001  -0.000001
    22  N    0.003715  -0.004844   0.001287  -0.000085   0.000043  -0.000005
    23  H   -0.000501   0.000459  -0.000077   0.000006  -0.000006   0.000004
    24  H    0.000390   0.000224  -0.000233  -0.000019   0.000005  -0.000014
    25  H    0.000448  -0.000241   0.000022  -0.000015   0.000010  -0.000013
    26  O    0.000108  -0.000012   0.000008  -0.000003   0.000003  -0.000001
    27  H    0.000047  -0.000025  -0.000029  -0.000004   0.000001  -0.000001
    28  O    0.001891  -0.000173   0.000169  -0.000008   0.000033  -0.000006
    29  O   -0.000028   0.000014   0.000001   0.000000   0.000000   0.000000
    30  O    0.002734  -0.001762   0.000002  -0.000014   0.000008  -0.000056
    31  H   -0.000066   0.000045  -0.000004   0.000000  -0.000001   0.000001
    32  H    0.000014   0.000028  -0.000006  -0.000004   0.000005  -0.000002
    33  H   -0.000010   0.000092  -0.000058   0.000000  -0.000002  -0.000006
    34  H    0.000847  -0.000554   0.000032  -0.000004   0.000009  -0.000007
               7          8          9         10         11         12
     1  C   -0.009805   0.003389  -0.000632  -0.000926  -0.001167   0.001907
     2  C    0.002632  -0.002867   0.000464   0.000908  -0.004267   0.000300
     3  C   -0.003465   0.000759   0.000160   0.000028   0.001827  -0.000832
     4  H   -0.000351  -0.000145   0.000109   0.000093   0.000008  -0.000068
     5  H   -0.000159   0.000392  -0.000093  -0.000089   0.000231  -0.000091
     6  H    0.000253  -0.000059   0.000002   0.000060   0.000072  -0.000056
     7  N    0.146006   0.000411  -0.002431  -0.003848  -0.000651   0.000152
     8  H    0.000411  -0.000548   0.000131   0.000041   0.000084  -0.000205
     9  H   -0.002431   0.000131  -0.002590   0.000178   0.000015   0.000035
    10  H   -0.003848   0.000041   0.000178  -0.002447   0.000004   0.000012
    11  O   -0.000651   0.000084   0.000015   0.000004   0.004493  -0.001201
    12  H    0.000152  -0.000205   0.000035   0.000012  -0.001201   0.001130
    13  O   -0.026485  -0.000101   0.000241   0.000209   0.000247  -0.000087
    14  Cu  -0.024069  -0.000348   0.000663   0.002265  -0.000091  -0.000031
    15  Cl   0.008025  -0.000297   0.000160   0.000185   0.000008  -0.000044
    16  C   -0.001348  -0.000055   0.000800   0.000178  -0.000178  -0.000048
    17  C   -0.003516   0.000310  -0.001034   0.000024   0.000103   0.000052
    18  C    0.005430  -0.000445   0.000309  -0.000082  -0.000031  -0.000006
    19  H    0.000006   0.000012  -0.000016  -0.000005   0.000001   0.000000
    20  H   -0.000029   0.000008  -0.000007   0.000000   0.000000   0.000000
    21  H    0.000046  -0.000024   0.000019   0.000006   0.000000  -0.000001
    22  N   -0.023333  -0.000191   0.000836   0.000219  -0.000036  -0.000053
    23  H   -0.000117   0.000053  -0.000069  -0.000032   0.000008   0.000004
    24  H    0.001906  -0.000033   0.000000  -0.000009  -0.000025   0.000003
    25  H    0.001409  -0.000061   0.000034  -0.000014  -0.000016  -0.000003
    26  O    0.000115  -0.000040   0.000015  -0.000003   0.000000  -0.000001
    27  H    0.000016  -0.000004   0.000018   0.000001  -0.000007  -0.000001
    28  O    0.000947  -0.000263  -0.000094  -0.000060  -0.000003  -0.000001
    29  O   -0.000016   0.000002  -0.000001  -0.000003   0.000003   0.000000
    30  O    0.003642  -0.000098  -0.000061   0.000214  -0.000014   0.000015
    31  H   -0.000013   0.000004  -0.000001  -0.000002   0.000002   0.000001
    32  H   -0.000133  -0.000003   0.000008  -0.000002   0.000002  -0.000004
    33  H   -0.000150   0.000006  -0.000001   0.000005  -0.000004   0.000003
    34  H    0.000312  -0.000062   0.000013   0.000018  -0.000039  -0.000007
              13         14         15         16         17         18
     1  C    0.005937   0.004121   0.002943   0.001929  -0.001266   0.002063
     2  C   -0.010036  -0.006359  -0.003557  -0.000852  -0.000577  -0.001145
     3  C    0.002574   0.004519   0.000364  -0.000252   0.000453   0.000012
     4  H   -0.000025  -0.000256  -0.000034  -0.000101   0.000187  -0.000081
     5  H    0.000101   0.000610   0.000041   0.000037  -0.000070   0.000038
     6  H    0.000012  -0.000148  -0.000043  -0.000006   0.000026  -0.000035
     7  N   -0.026485  -0.024069   0.008025  -0.001348  -0.003516   0.005430
     8  H   -0.000101  -0.000348  -0.000297  -0.000055   0.000310  -0.000445
     9  H    0.000241   0.000663   0.000160   0.000800  -0.001034   0.000309
    10  H    0.000209   0.002265   0.000185   0.000178   0.000024  -0.000082
    11  O    0.000247  -0.000091   0.000008  -0.000178   0.000103  -0.000031
    12  H   -0.000087  -0.000031  -0.000044  -0.000048   0.000052  -0.000006
    13  O    0.085877  -0.023310  -0.008155  -0.002793   0.002689  -0.001247
    14  Cu  -0.023310   0.832182  -0.001152   0.017179  -0.028782   0.013326
    15  Cl  -0.008155  -0.001152   0.085989  -0.002801   0.003343  -0.000281
    16  C   -0.002793   0.017179  -0.002801  -0.046361   0.050098  -0.009824
    17  C    0.002689  -0.028782   0.003343   0.050098  -0.065313   0.026604
    18  C   -0.001247   0.013326  -0.000281  -0.009824   0.026604  -0.017408
    19  H    0.000025  -0.000494   0.000022   0.001283  -0.000981   0.000199
    20  H    0.000013  -0.000543   0.000038   0.000589  -0.001542   0.001251
    21  H   -0.000013   0.000778  -0.000070  -0.002525   0.004477  -0.002478
    22  N    0.002664  -0.012649  -0.012313  -0.022138   0.023680  -0.012166
    23  H    0.000152  -0.002970   0.000646   0.005595  -0.008345   0.003311
    24  H   -0.000487   0.001518   0.000071  -0.000795   0.000172  -0.000456
    25  H   -0.000403   0.003980  -0.000322  -0.001186   0.002719  -0.001965
    26  O   -0.000019   0.000421  -0.000077   0.000526   0.000274  -0.000809
    27  H   -0.000070   0.000356  -0.000011  -0.001171   0.001022  -0.000036
    28  O    0.000903  -0.003378  -0.001278   0.009944  -0.007428  -0.000659
    29  O   -0.000006  -0.000136   0.000690  -0.000037   0.000040  -0.000027
    30  O   -0.000198  -0.001143  -0.000708   0.001336  -0.001959  -0.000133
    31  H    0.000006  -0.000018  -0.000086   0.000036  -0.000028   0.000016
    32  H   -0.000031   0.000121  -0.000017   0.000002   0.000031  -0.000044
    33  H   -0.000045  -0.000485   0.000071   0.000074  -0.000065   0.000035
    34  H   -0.000292   0.000803  -0.000270  -0.000671   0.000550  -0.000330
              19         20         21         22         23         24
     1  C   -0.000079  -0.000057   0.000116   0.003715  -0.000501   0.000390
     2  C    0.000088   0.000042  -0.000104  -0.004844   0.000459   0.000224
     3  C   -0.000010  -0.000009   0.000022   0.001287  -0.000077  -0.000233
     4  H    0.000003   0.000001  -0.000002  -0.000085   0.000006  -0.000019
     5  H   -0.000001  -0.000001   0.000001   0.000043  -0.000006   0.000005
     6  H    0.000001   0.000001  -0.000001  -0.000005   0.000004  -0.000014
     7  N    0.000006  -0.000029   0.000046  -0.023333  -0.000117   0.001906
     8  H    0.000012   0.000008  -0.000024  -0.000191   0.000053  -0.000033
     9  H   -0.000016  -0.000007   0.000019   0.000836  -0.000069   0.000000
    10  H   -0.000005   0.000000   0.000006   0.000219  -0.000032  -0.000009
    11  O    0.000001   0.000000   0.000000  -0.000036   0.000008  -0.000025
    12  H    0.000000   0.000000  -0.000001  -0.000053   0.000004   0.000003
    13  O    0.000025   0.000013  -0.000013   0.002664   0.000152  -0.000487
    14  Cu  -0.000494  -0.000543   0.000778  -0.012649  -0.002970   0.001518
    15  Cl   0.000022   0.000038  -0.000070  -0.012313   0.000646   0.000071
    16  C    0.001283   0.000589  -0.002525  -0.022138   0.005595  -0.000795
    17  C   -0.000981  -0.001542   0.004477   0.023680  -0.008345   0.000172
    18  C    0.000199   0.001251  -0.002478  -0.012166   0.003311  -0.000456
    19  H   -0.000220  -0.000014   0.000169   0.000250  -0.000128   0.000054
    20  H   -0.000014  -0.000163   0.000210   0.000278  -0.000199   0.000084
    21  H    0.000169   0.000210   0.000253  -0.000539   0.000620  -0.000126
    22  N    0.000250   0.000278  -0.000539   0.128807   0.002584  -0.004416
    23  H   -0.000128  -0.000199   0.000620   0.002584  -0.001029   0.000286
    24  H    0.000054   0.000084  -0.000126  -0.004416   0.000286  -0.001550
    25  H    0.000007   0.000125  -0.000165  -0.004589   0.000563   0.000269
    26  O   -0.000027   0.000023  -0.000132  -0.000064   0.000029  -0.000020
    27  H    0.000035   0.000015  -0.000088  -0.000315   0.000138  -0.000012
    28  O   -0.000147  -0.000022   0.000158   0.004429  -0.000375   0.000208
    29  O    0.000001   0.000000  -0.000001  -0.000042  -0.000003  -0.000004
    30  O   -0.000003   0.000006  -0.000005   0.001097  -0.000025   0.000218
    31  H    0.000000  -0.000001   0.000002   0.000014  -0.000011   0.000002
    32  H    0.000000   0.000002  -0.000001  -0.000061   0.000006  -0.000012
    33  H   -0.000003  -0.000001   0.000003   0.000082  -0.000005   0.000005
    34  H    0.000008   0.000016  -0.000045  -0.000404   0.000205  -0.000025
              25         26         27         28         29         30
     1  C    0.000448   0.000108   0.000047   0.001891  -0.000028   0.002734
     2  C   -0.000241  -0.000012  -0.000025  -0.000173   0.000014  -0.001762
     3  C    0.000022   0.000008  -0.000029   0.000169   0.000001   0.000002
     4  H   -0.000015  -0.000003  -0.000004  -0.000008   0.000000  -0.000014
     5  H    0.000010   0.000003   0.000001   0.000033   0.000000   0.000008
     6  H   -0.000013  -0.000001  -0.000001  -0.000006   0.000000  -0.000056
     7  N    0.001409   0.000115   0.000016   0.000947  -0.000016   0.003642
     8  H   -0.000061  -0.000040  -0.000004  -0.000263   0.000002  -0.000098
     9  H    0.000034   0.000015   0.000018  -0.000094  -0.000001  -0.000061
    10  H   -0.000014  -0.000003   0.000001  -0.000060  -0.000003   0.000214
    11  O   -0.000016   0.000000  -0.000007  -0.000003   0.000003  -0.000014
    12  H   -0.000003  -0.000001  -0.000001  -0.000001   0.000000   0.000015
    13  O   -0.000403  -0.000019  -0.000070   0.000903  -0.000006  -0.000198
    14  Cu   0.003980   0.000421   0.000356  -0.003378  -0.000136  -0.001143
    15  Cl  -0.000322  -0.000077  -0.000011  -0.001278   0.000690  -0.000708
    16  C   -0.001186   0.000526  -0.001171   0.009944  -0.000037   0.001336
    17  C    0.002719   0.000274   0.001022  -0.007428   0.000040  -0.001959
    18  C   -0.001965  -0.000809  -0.000036  -0.000659  -0.000027  -0.000133
    19  H    0.000007  -0.000027   0.000035  -0.000147   0.000001  -0.000003
    20  H    0.000125   0.000023   0.000015  -0.000022   0.000000   0.000006
    21  H   -0.000165  -0.000132  -0.000088   0.000158  -0.000001  -0.000005
    22  N   -0.004589  -0.000064  -0.000315   0.004429  -0.000042   0.001097
    23  H    0.000563   0.000029   0.000138  -0.000375  -0.000003  -0.000025
    24  H    0.000269  -0.000020  -0.000012   0.000208  -0.000004   0.000218
    25  H   -0.003137  -0.000042  -0.000004  -0.000252   0.000000  -0.000043
    26  O   -0.000042  -0.000093   0.000015  -0.000232  -0.000005  -0.000003
    27  H   -0.000004   0.000015  -0.000065   0.000139   0.000001   0.000005
    28  O   -0.000252  -0.000232   0.000139  -0.006124  -0.000003  -0.000002
    29  O    0.000000  -0.000005   0.000001  -0.000003  -0.000517   0.000000
    30  O   -0.000043  -0.000003   0.000005  -0.000002   0.000000  -0.004583
    31  H    0.000003   0.000000   0.000004  -0.000004   0.000006   0.000004
    32  H   -0.000024   0.000000   0.000000  -0.000007   0.000000   0.000182
    33  H    0.000007   0.000000   0.000000   0.000007   0.000000   0.000443
    34  H   -0.000065  -0.000012  -0.000034   0.000025   0.000380  -0.000051
              31         32         33         34
     1  C   -0.000066   0.000014  -0.000010   0.000847
     2  C    0.000045   0.000028   0.000092  -0.000554
     3  C   -0.000004  -0.000006  -0.000058   0.000032
     4  H    0.000000  -0.000004   0.000000  -0.000004
     5  H   -0.000001   0.000005  -0.000002   0.000009
     6  H    0.000001  -0.000002  -0.000006  -0.000007
     7  N   -0.000013  -0.000133  -0.000150   0.000312
     8  H    0.000004  -0.000003   0.000006  -0.000062
     9  H   -0.000001   0.000008  -0.000001   0.000013
    10  H   -0.000002  -0.000002   0.000005   0.000018
    11  O    0.000002   0.000002  -0.000004  -0.000039
    12  H    0.000001  -0.000004   0.000003  -0.000007
    13  O    0.000006  -0.000031  -0.000045  -0.000292
    14  Cu  -0.000018   0.000121  -0.000485   0.000803
    15  Cl  -0.000086  -0.000017   0.000071  -0.000270
    16  C    0.000036   0.000002   0.000074  -0.000671
    17  C   -0.000028   0.000031  -0.000065   0.000550
    18  C    0.000016  -0.000044   0.000035  -0.000330
    19  H    0.000000   0.000000  -0.000003   0.000008
    20  H   -0.000001   0.000002  -0.000001   0.000016
    21  H    0.000002  -0.000001   0.000003  -0.000045
    22  N    0.000014  -0.000061   0.000082  -0.000404
    23  H   -0.000011   0.000006  -0.000005   0.000205
    24  H    0.000002  -0.000012   0.000005  -0.000025
    25  H    0.000003  -0.000024   0.000007  -0.000065
    26  O    0.000000   0.000000   0.000000  -0.000012
    27  H    0.000004   0.000000   0.000000  -0.000034
    28  O   -0.000004  -0.000007   0.000007   0.000025
    29  O    0.000006   0.000000   0.000000   0.000380
    30  O    0.000004   0.000182   0.000443  -0.000051
    31  H   -0.000011   0.000000   0.000000   0.000043
    32  H    0.000000  -0.000134  -0.000053  -0.000005
    33  H    0.000000  -0.000053  -0.000220  -0.000002
    34  H    0.000043  -0.000005  -0.000002  -0.000703
 Mulliken charges and spin densities:
               1          2
     1  C    0.780592   0.004580
     2  C   -0.199428  -0.008603
     3  C   -0.508425   0.002261
     4  H    0.194287   0.000304
     5  H    0.140103   0.000795
     6  H    0.196305   0.000028
     7  N   -0.440437   0.071390
     8  H    0.227355  -0.000246
     9  H    0.394380  -0.002821
    10  H    0.411265  -0.002878
    11  O   -0.393534  -0.000624
    12  H    0.437091   0.000876
    13  O   -0.438648   0.027845
    14  Cu   0.095455   0.776480
    15  Cl  -0.480388   0.071079
    16  C    0.439097  -0.003535
    17  C   -0.062122  -0.004053
    18  C   -0.483447   0.002905
    19  H    0.173381   0.000037
    20  H    0.177836   0.000117
    21  H    0.175992   0.000557
    22  N   -0.574796   0.071740
    23  H    0.225461   0.000778
    24  H    0.385439  -0.002821
    25  H    0.412746  -0.002964
    26  O   -0.421013  -0.000058
    27  H    0.440979  -0.000062
    28  O   -0.447582  -0.001668
    29  O   -0.766108   0.000312
    30  O   -0.693394  -0.000954
    31  H    0.393908  -0.000055
    32  H    0.426655  -0.000145
    33  H    0.425660  -0.000275
    34  H    0.355337  -0.000322
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.780592   0.004580
     2  C    0.027926  -0.008849
     3  C    0.022270   0.003388
     7  N    0.365208   0.065691
    11  O    0.043557   0.000251
    13  O   -0.438648   0.027845
    14  Cu   0.095455   0.776480
    15  Cl  -0.480388   0.071079
    16  C    0.439097  -0.003535
    17  C    0.163338  -0.003275
    18  C    0.043762   0.003616
    22  N    0.223389   0.065955
    26  O    0.019966  -0.000119
    28  O   -0.447582  -0.001668
    29  O   -0.016863  -0.000065
    30  O    0.158921  -0.001374
 APT charges:
               1
     1  C    1.600399
     2  C    0.275928
     3  C    0.012825
     4  H    0.027379
     5  H   -0.004530
     6  H    0.012978
     7  N   -0.686292
     8  H    0.041753
     9  H    0.240281
    10  H    0.258822
    11  O   -0.980819
    12  H    0.458938
    13  O   -1.178836
    14  Cu   1.866577
    15  Cl  -0.934216
    16  C    1.524564
    17  C    0.287300
    18  C    0.038536
    19  H   -0.003935
    20  H    0.006535
    21  H    0.021141
    22  N   -0.687175
    23  H    0.043023
    24  H    0.223544
    25  H    0.250241
    26  O   -0.954702
    27  H    0.413475
    28  O   -1.134974
    29  O   -0.799524
    30  O   -0.804003
    31  H    0.342418
    32  H    0.374464
    33  H    0.366748
    34  H    0.481137
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.600399
     2  C    0.317682
     3  C    0.048652
     7  N   -0.187188
    11  O   -0.521882
    13  O   -1.178836
    14  Cu   1.866577
    15  Cl  -0.934216
    16  C    1.524564
    17  C    0.330323
    18  C    0.062277
    22  N   -0.213390
    26  O   -0.541228
    28  O   -1.134974
    29  O    0.024030
    30  O   -0.062792
 Electronic spatial extent (au):  <R**2>=           4981.5935
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -6.3052    Y=            -15.2655    Z=              0.5669  Tot=             16.5261
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -66.2383   YY=            -98.3574   ZZ=            -82.1471
   XY=             -3.0277   XZ=              8.8606   YZ=             -3.9440
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             16.0093   YY=            -16.1098   ZZ=              0.1005
   XY=             -3.0277   XZ=              8.8606   YZ=             -3.9440
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -108.4625  YYY=            -18.2738  ZZZ=             47.1227  XYY=            -11.8301
  XXY=            -61.6628  XXZ=            -37.3142  XZZ=            -33.1788  YZZ=            -42.0788
  YYZ=             14.7914  XYZ=            -10.1400
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2720.3264 YYYY=          -1253.1994 ZZZZ=           -796.4138 XXXY=             -8.1607
 XXXZ=            211.7073 YYYX=             24.4876 YYYZ=            -45.3198 ZZZX=           -117.8500
 ZZZY=            -59.5161 XXYY=           -822.9158 XXZZ=           -583.5771 YYZZ=           -503.5809
 XXYZ=              4.8990 YYXZ=             19.7814 ZZXY=            -44.2901
 N-N= 1.956439287031D+03 E-N=-1.078046407393D+04  KE= 2.890666935129D+03
  Exact polarizability: 188.703   0.245 169.284  10.633   2.804 165.853
 Approx polarizability: 160.935   0.207 149.574   7.543   1.857 149.045
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00204      -2.29711      -0.81967      -0.76624
     2  C(13)             -0.00209      -2.35439      -0.84011      -0.78534
     3  C(13)              0.00124       1.39400       0.49742       0.46499
     4  H(1)               0.00018       0.82581       0.29467       0.27546
     5  H(1)               0.00046       2.04785       0.73072       0.68309
     6  H(1)              -0.00003      -0.13661      -0.04874      -0.04557
     7  N(14)              0.06852      22.13935       7.89987       7.38489
     8  H(1)              -0.00005      -0.20713      -0.07391      -0.06909
     9  H(1)              -0.00133      -5.94212      -2.12030      -1.98208
    10  H(1)              -0.00128      -5.71119      -2.03789      -1.90505
    11  O(17)              0.00476      -2.88840      -1.03065      -0.96347
    12  H(1)               0.00042       1.88448       0.67243       0.62859
    13  O(17)              0.06560     -39.76349     -14.18860     -13.26367
    14  Cu(63)            -0.02126     -25.21863      -8.99863      -8.41203
    15  Cl(35)             0.04688      20.55731       7.33536       6.85718
    16  C(13)              0.00124       1.39335       0.49718       0.46477
    17  C(13)             -0.00197      -2.21575      -0.79064      -0.73910
    18  C(13)              0.00225       2.52890       0.90237       0.84355
    19  H(1)              -0.00002      -0.09425      -0.03363      -0.03144
    20  H(1)               0.00002       0.08932       0.03187       0.02979
    21  H(1)               0.00042       1.87797       0.67011       0.62642
    22  N(14)              0.07797      25.19230       8.98924       8.40325
    23  H(1)               0.00004       0.19064       0.06802       0.06359
    24  H(1)              -0.00115      -5.12083      -1.82724      -1.70813
    25  H(1)              -0.00141      -6.31706      -2.25408      -2.10714
    26  O(17)              0.00004      -0.02261      -0.00807      -0.00754
    27  H(1)               0.00000       0.01126       0.00402       0.00375
    28  O(17)             -0.00319       1.93450       0.69028       0.64528
    29  O(17)             -0.00017       0.10294       0.03673       0.03434
    30  O(17)             -0.00368       2.22839       0.79515       0.74331
    31  H(1)               0.00000       0.00122       0.00044       0.00041
    32  H(1)              -0.00003      -0.13594      -0.04851      -0.04534
    33  H(1)              -0.00003      -0.11908      -0.04249      -0.03972
    34  H(1)               0.00001       0.04808       0.01716       0.01604
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.004314      0.000769     -0.005083
     2   Atom        0.004402     -0.002552     -0.001850
     3   Atom        0.004319     -0.002040     -0.002278
     4   Atom        0.000693      0.000318     -0.001010
     5   Atom        0.001163     -0.000970     -0.000193
     6   Atom        0.002832     -0.001194     -0.001638
     7   Atom        0.027499      0.034056     -0.061555
     8   Atom       -0.001341     -0.003005      0.004346
     9   Atom       -0.005183      0.012590     -0.007407
    10   Atom        0.001817      0.001872     -0.003689
    11   Atom        0.003393     -0.002351     -0.001042
    12   Atom        0.001553     -0.001153     -0.000400
    13   Atom        0.053465     -0.004982     -0.048482
    14   Atom        1.340624      1.899364     -3.239988
    15   Atom       -0.100202      0.236115     -0.135914
    16   Atom        0.001897     -0.004644      0.002747
    17   Atom        0.009061     -0.004852     -0.004209
    18   Atom        0.003313     -0.000718     -0.002595
    19   Atom        0.000701      0.000628     -0.001329
    20   Atom        0.002165     -0.000653     -0.001512
    21   Atom        0.001651     -0.000755     -0.000895
    22   Atom        0.070674      0.003020     -0.073694
    23   Atom        0.007769     -0.003411     -0.004358
    24   Atom       -0.002563      0.016198     -0.013635
    25   Atom        0.003138     -0.007879      0.004741
    26   Atom        0.000550     -0.001565      0.001014
    27   Atom        0.000003     -0.001339      0.001336
    28   Atom       -0.002596     -0.007146      0.009741
    29   Atom       -0.001073      0.001317     -0.000244
    30   Atom       -0.004215     -0.006040      0.010255
    31   Atom       -0.000938      0.001473     -0.000535
    32   Atom       -0.001584     -0.004974      0.006558
    33   Atom       -0.003629     -0.002952      0.006581
    34   Atom       -0.001916      0.002994     -0.001078
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002081      0.012338      0.004391
     2   Atom        0.000966      0.008291      0.001709
     3   Atom        0.001895      0.002626      0.000959
     4   Atom        0.002021      0.001475      0.001213
     5   Atom        0.000700      0.001559      0.000307
     6   Atom        0.001602      0.000544      0.000269
     7   Atom        0.107394      0.041141      0.043212
     8   Atom        0.001500      0.004880      0.001989
     9   Atom        0.001857      0.000878      0.012457
    10   Atom        0.015382     -0.005562     -0.004123
    11   Atom       -0.002305      0.009015     -0.000303
    12   Atom       -0.000524      0.002000     -0.000296
    13   Atom       -0.106661      0.058904     -0.056174
    14   Atom       -0.420714      2.034937      0.868142
    15   Atom        0.208699      0.078766      0.165588
    16   Atom       -0.001629     -0.006556      0.000820
    17   Atom       -0.003742     -0.004986      0.000857
    18   Atom       -0.004161     -0.001939      0.001321
    19   Atom       -0.002225     -0.000986      0.001121
    20   Atom       -0.002103      0.000424     -0.000299
    21   Atom       -0.000930     -0.001037      0.000234
    22   Atom       -0.112458      0.033838     -0.024273
    23   Atom        0.000503     -0.001511     -0.000185
    24   Atom       -0.007590      0.002628     -0.001544
    25   Atom       -0.008563      0.013762     -0.002902
    26   Atom       -0.000461     -0.002578      0.000238
    27   Atom       -0.000075     -0.001899      0.000109
    28   Atom       -0.001206     -0.007059      0.001694
    29   Atom        0.001336     -0.000438     -0.001553
    30   Atom        0.001384     -0.008050     -0.004092
    31   Atom        0.000759     -0.000290     -0.001224
    32   Atom       -0.000416     -0.006072      0.000977
    33   Atom        0.001138     -0.002909     -0.003953
    34   Atom        0.002810     -0.001089     -0.002850
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0150    -2.019    -0.720    -0.673 -0.5363 -0.2906  0.7924
     1 C(13)  Bbb     0.0022     0.291     0.104     0.097 -0.2223  0.9543  0.1995
              Bcc     0.0129     1.727     0.616     0.576  0.8142  0.0691  0.5764
 
              Baa    -0.0077    -1.037    -0.370    -0.346 -0.5469 -0.1686  0.8200
     2 C(13)  Bbb    -0.0026    -0.355    -0.127    -0.119 -0.2072  0.9763  0.0625
              Bcc     0.0104     1.393     0.497     0.465  0.8111  0.1358  0.5689
 
              Baa    -0.0033    -0.443    -0.158    -0.148 -0.2255 -0.3520  0.9084
     3 C(13)  Bbb    -0.0025    -0.336    -0.120    -0.112 -0.3506  0.8993  0.2615
              Bcc     0.0058     0.779     0.278     0.260  0.9090  0.2595  0.3262
 
              Baa    -0.0019    -0.995    -0.355    -0.332 -0.4552 -0.0717  0.8875
     4 H(1)   Bbb    -0.0015    -0.801    -0.286    -0.267 -0.5715  0.7879 -0.2295
              Bcc     0.0034     1.796     0.641     0.599  0.6828  0.6116  0.3996
 
              Baa    -0.0013    -0.698    -0.249    -0.233 -0.5453  0.5834  0.6020
     5 H(1)   Bbb    -0.0010    -0.560    -0.200    -0.187  0.1749  0.7815 -0.5989
              Bcc     0.0024     1.257     0.449     0.419  0.8198  0.2213  0.5282
 
              Baa    -0.0018    -0.965    -0.344    -0.322 -0.1997  0.7800 -0.5931
     6 H(1)   Bbb    -0.0017    -0.882    -0.315    -0.294 -0.2867  0.5323  0.7965
              Bcc     0.0035     1.848     0.659     0.616  0.9370  0.3291  0.1173
 
              Baa    -0.0782    -3.016    -1.076    -1.006  0.0612 -0.4090  0.9105
     7 N(14)  Bbb    -0.0765    -2.950    -1.053    -0.984  0.7392 -0.5944 -0.3167
              Bcc     0.1547     5.966     2.129     1.990  0.6707  0.6924  0.2660
 
              Baa    -0.0043    -2.282    -0.814    -0.761  0.8381 -0.3863 -0.3853
     8 H(1)   Bbb    -0.0034    -1.838    -0.656    -0.613  0.2386  0.8946 -0.3778
              Bcc     0.0077     4.119     1.470     1.374  0.4906  0.2247  0.8419
 
              Baa    -0.0134    -7.140    -2.548    -2.382  0.0014 -0.4325  0.9016
     9 H(1)   Bbb    -0.0054    -2.860    -1.020    -0.954  0.9963 -0.0765 -0.0383
              Bcc     0.0187     9.999     3.568     3.335  0.0855  0.8984  0.4309
 
              Baa    -0.0137    -7.289    -2.601    -2.431  0.7212 -0.6822  0.1202
    10 H(1)   Bbb    -0.0056    -2.993    -1.068    -0.998  0.1145  0.2885  0.9506
              Bcc     0.0193    10.282     3.669     3.430  0.6832  0.6718 -0.2861
 
              Baa    -0.0084     0.604     0.216     0.202 -0.6210 -0.2004  0.7577
    11 O(17)  Bbb    -0.0024     0.175     0.062     0.058 -0.0058  0.9679  0.2512
              Bcc     0.0108    -0.779    -0.278    -0.260  0.7838 -0.1516  0.6023
 
              Baa    -0.0017    -0.881    -0.314    -0.294 -0.5359 -0.0638  0.8419
    12 H(1)   Bbb    -0.0012    -0.662    -0.236    -0.221  0.0905  0.9871  0.1323
              Bcc     0.0029     1.543     0.551     0.515  0.8394 -0.1471  0.5232
 
              Baa    -0.0919     6.647     2.372     2.217  0.3612  0.7769  0.5156
    13 O(17)  Bbb    -0.0736     5.327     1.901     1.777 -0.5727 -0.2515  0.7802
              Bcc     0.1655   -11.973    -4.272    -3.994  0.7359 -0.5772  0.3541
 
              Baa    -4.1657  -589.788  -210.451  -196.732 -0.3529 -0.1565  0.9225
    14 Cu(63) Bbb     1.9934   282.234   100.708    94.143  0.4871  0.8110  0.3239
              Bcc     2.1723   307.554   109.743   102.589  0.7989 -0.5637  0.2100
 
              Baa    -0.2002   -10.477    -3.738    -3.495  0.8289 -0.4952  0.2602
    15 Cl(35) Bbb    -0.1987   -10.398    -3.710    -3.468 -0.3827 -0.1627  0.9094
              Bcc     0.3988    20.875     7.449     6.963  0.4081  0.8534  0.3244
 
              Baa    -0.0052    -0.704    -0.251    -0.235  0.4560  0.8422  0.2876
    16 C(13)  Bbb    -0.0039    -0.518    -0.185    -0.173  0.5708 -0.5247  0.6316
              Bcc     0.0091     1.222     0.436     0.408 -0.6828  0.1238  0.7200
 
              Baa    -0.0062    -0.829    -0.296    -0.276  0.3772  0.6232  0.6851
    17 C(13)  Bbb    -0.0054    -0.730    -0.260    -0.243 -0.0345  0.7487 -0.6621
              Bcc     0.0116     1.558     0.556     0.520  0.9255 -0.2261 -0.3039
 
              Baa    -0.0034    -0.452    -0.161    -0.151  0.3816  0.8155 -0.4350
    18 C(13)  Bbb    -0.0032    -0.423    -0.151    -0.141  0.4277  0.2614  0.8653
              Bcc     0.0065     0.875     0.312     0.292  0.8194 -0.5163 -0.2491
 
              Baa    -0.0018    -0.981    -0.350    -0.327 -0.0417 -0.4443  0.8949
    19 H(1)   Bbb    -0.0015    -0.813    -0.290    -0.271  0.7368  0.5912  0.3279
              Bcc     0.0034     1.794     0.640     0.599  0.6748 -0.6731 -0.3027
 
              Baa    -0.0018    -0.957    -0.341    -0.319  0.4296  0.8625  0.2676
    20 H(1)   Bbb    -0.0015    -0.827    -0.295    -0.276 -0.2166 -0.1892  0.9577
              Bcc     0.0033     1.783     0.636     0.595  0.8767 -0.4694  0.1055
 
              Baa    -0.0013    -0.691    -0.247    -0.231  0.4033  0.3234  0.8560
    21 H(1)   Bbb    -0.0010    -0.544    -0.194    -0.182  0.1530  0.8985 -0.4115
              Bcc     0.0023     1.236     0.441     0.412  0.9022 -0.2969 -0.3129
 
              Baa    -0.0816    -3.146    -1.122    -1.049 -0.4613 -0.3838  0.7999
    22 N(14)  Bbb    -0.0801    -3.089    -1.102    -1.030  0.4028  0.7127  0.5743
              Bcc     0.1616     6.234     2.225     2.080  0.7905 -0.5871  0.1742
 
              Baa    -0.0046    -2.431    -0.868    -0.811  0.1166  0.1083  0.9873
    23 H(1)   Bbb    -0.0034    -1.826    -0.651    -0.609 -0.0584  0.9931 -0.1021
              Bcc     0.0080     4.257     1.519     1.420  0.9915  0.0458 -0.1221
 
              Baa    -0.0142    -7.591    -2.709    -2.532 -0.2237 -0.0064  0.9746
    24 H(1)   Bbb    -0.0048    -2.573    -0.918    -0.858  0.9141  0.3456  0.2120
              Bcc     0.0191    10.165     3.627     3.391 -0.3382  0.9384 -0.0715
 
              Baa    -0.0141    -7.524    -2.685    -2.510  0.6254  0.6978 -0.3493
    25 H(1)   Bbb    -0.0060    -3.178    -1.134    -1.060 -0.3699  0.6593  0.6547
              Bcc     0.0201    10.702     3.819     3.570  0.6871 -0.2802  0.6704
 
              Baa    -0.0019     0.138     0.049     0.046  0.6656  0.5102  0.5447
    26 O(17)  Bbb    -0.0015     0.109     0.039     0.036 -0.3206  0.8545 -0.4086
              Bcc     0.0034    -0.247    -0.088    -0.083 -0.6739  0.0973  0.7324
 
              Baa    -0.0013    -0.718    -0.256    -0.239 -0.5504  0.7220 -0.4193
    27 H(1)   Bbb    -0.0013    -0.716    -0.255    -0.239  0.6025  0.6911  0.3991
              Bcc     0.0027     1.433     0.511     0.478 -0.5779  0.0330  0.8154
 
              Baa    -0.0074     0.539     0.192     0.180  0.2528  0.9675  0.0085
    28 O(17)  Bbb    -0.0057     0.413     0.147     0.138  0.8748 -0.2323  0.4252
              Bcc     0.0132    -0.952    -0.340    -0.317 -0.4133  0.1001  0.9051
 
              Baa    -0.0017     0.126     0.045     0.042  0.8195 -0.5003 -0.2795
    29 O(17)  Bbb    -0.0010     0.074     0.026     0.025  0.4631  0.2909  0.8372
              Bcc     0.0028    -0.200    -0.071    -0.067  0.3376  0.8155 -0.4700
 
              Baa    -0.0080     0.576     0.205     0.192  0.8243  0.3519  0.4435
    30 O(17)  Bbb    -0.0068     0.491     0.175     0.164 -0.4052  0.9138  0.0280
              Bcc     0.0147    -1.066    -0.380    -0.356 -0.3954 -0.2028  0.8959
 
              Baa    -0.0012    -0.636    -0.227    -0.212  0.7620 -0.4368 -0.4781
    31 H(1)   Bbb    -0.0011    -0.569    -0.203    -0.190  0.5991  0.1953  0.7765
              Bcc     0.0023     1.204     0.430     0.402  0.2458  0.8781 -0.4105
 
              Baa    -0.0051    -2.712    -0.968    -0.905 -0.2671  0.9387 -0.2181
    32 H(1)   Bbb    -0.0048    -2.556    -0.912    -0.853  0.8418  0.3375  0.4214
              Bcc     0.0099     5.268     1.880     1.757 -0.4691  0.0711  0.8803
 
              Baa    -0.0045    -2.390    -0.853    -0.797  0.7567 -0.6529 -0.0343
    33 H(1)   Bbb    -0.0043    -2.301    -0.821    -0.768  0.6066  0.6816  0.4093
              Bcc     0.0088     4.691     1.674     1.565 -0.2438 -0.3305  0.9118
 
              Baa    -0.0032    -1.724    -0.615    -0.575  0.8555 -0.4777 -0.1997
    34 H(1)   Bbb    -0.0024    -1.291    -0.461    -0.431  0.3634  0.2793  0.8888
              Bcc     0.0056     3.015     1.076     1.006  0.3688  0.8330 -0.4125
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed May 26 10:45:48 2021, MaxMem=  4294967296 cpu:         9.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Wed May 26 10:46:00 2021, MaxMem=  4294967296 cpu:       201.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 10:46:00 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 10:51:19 2021, MaxMem=  4294967296 cpu:      5100.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.48064666D+00-6.00592568D+00 2.23023270D-01
 Polarizability= 1.88702512D+02 2.45488755D-01 1.69284058D+02
                 1.06329844D+01 2.80385116D+00 1.65853346D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000384001    0.000170364    0.000225946
      2        6           0.000115416   -0.000018910   -0.000051504
      3        6          -0.000013935    0.000019112    0.000063634
      4        1           0.000000922   -0.000006128    0.000023291
      5        1          -0.000007052   -0.000005891   -0.000000032
      6        1          -0.000010539    0.000007027    0.000002007
      7        7          -0.000119573   -0.000113217    0.000144420
      8        1          -0.000014142   -0.000041417    0.000011739
      9        1           0.000053520    0.000068099    0.000044608
     10        1          -0.000204575    0.000036835   -0.000132467
     11        8           0.000028602    0.000025989   -0.000007036
     12        1           0.000013648   -0.000008552   -0.000005046
     13        8          -0.000461944   -0.000164931   -0.000200328
     14       29          -0.000134009    0.000045814   -0.000234377
     15       17           0.000061633    0.000095386    0.000049336
     16        6          -0.018076042    0.005773328   -0.006569798
     17        6          -0.001334954    0.000281355   -0.000638316
     18        6           0.000022635   -0.000107234   -0.000313401
     19        1           0.000007978    0.000042018    0.000022840
     20        1          -0.000087606    0.000122495   -0.000015340
     21        1           0.000000813   -0.000019429    0.000011087
     22        7           0.000121304   -0.000049172    0.000139065
     23        1          -0.000000831    0.000111930   -0.000119921
     24        1           0.000017805    0.000017576   -0.000041031
     25        1           0.000016544    0.000016597    0.000033364
     26        8          -0.005907574    0.000212772    0.004663754
     27        1          -0.000310389    0.000155854   -0.000407649
     28        8           0.025737297   -0.006599989    0.003249853
     29        8          -0.000010666    0.000019147   -0.000021154
     30        8           0.000102116   -0.000030808    0.000072964
     31        1          -0.000008935   -0.000007399   -0.000018230
     32        1          -0.000019283   -0.000014066    0.000011828
     33        1           0.000023618    0.000024746   -0.000006055
     34        1           0.000014197   -0.000059298    0.000011952
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.025737297 RMS     0.003401250
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 10:51:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.026747483 RMS     0.001948334
 Search for a local minimum.
 Step number   1 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19483D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00029  -0.00009  -0.00006   0.00091   0.00142
     Eigenvalues ---    0.00167   0.00196   0.00246   0.00291   0.00312
     Eigenvalues ---    0.00374   0.00463   0.00670   0.00716   0.00828
     Eigenvalues ---    0.00874   0.01020   0.01050   0.01227   0.01363
     Eigenvalues ---    0.01437   0.01805   0.02004   0.02279   0.02502
     Eigenvalues ---    0.02822   0.02998   0.03090   0.03328   0.03625
     Eigenvalues ---    0.03850   0.03941   0.04029   0.04139   0.04476
     Eigenvalues ---    0.04725   0.04775   0.04820   0.04895   0.05025
     Eigenvalues ---    0.05072   0.05492   0.05771   0.05962   0.06158
     Eigenvalues ---    0.06739   0.06863   0.07347   0.08772   0.10058
     Eigenvalues ---    0.10599   0.12849   0.13346   0.13378   0.14273
     Eigenvalues ---    0.14896   0.15444   0.15909   0.16234   0.17008
     Eigenvalues ---    0.17572   0.17844   0.19794   0.20678   0.24049
     Eigenvalues ---    0.24224   0.25586   0.29955   0.30176   0.31087
     Eigenvalues ---    0.33854   0.34125   0.35218   0.35896   0.35939
     Eigenvalues ---    0.36074   0.36191   0.36241   0.36643   0.36909
     Eigenvalues ---    0.37258   0.42622   0.47073   0.47296   0.47658
     Eigenvalues ---    0.48403   0.50578   0.55090   0.55425   0.56066
     Eigenvalues ---    0.57049   0.57747   0.58247   0.59511   0.81255
     Eigenvalues ---    0.81729
 Eigenvalue     1 is  -2.93D-04 should be greater than     0.000000 Eigenvector:
                          D77       D41       D43       D53       D55
   1                    0.54472  -0.34147  -0.33403  -0.33334  -0.33077
                          D42       D54       R13       D49       D63
   1                   -0.32748  -0.31871  -0.12645   0.04538  -0.04357
 Eigenvalue     2 is  -9.23D-05 should be greater than     0.000000 Eigenvector:
                          D77       D55       D41       D53       D43
   1                   -0.80178  -0.21287  -0.20175  -0.20002  -0.19806
                          D42       D54       D76       D73       D70
   1                   -0.19575  -0.19410  -0.11757  -0.11325  -0.11186
 Eigenvalue     3 is  -5.96D-05 should be greater than     0.000000 Eigenvector:
                          D76       D75       D73       D72       D70
   1                   -0.31117  -0.30935  -0.30453  -0.30272  -0.30245
                          D69       D67       D66       A58       D77
   1                   -0.30064  -0.29825  -0.29643   0.24282   0.23945
 RFO step:  Lambda=-9.74610082D-04 EMin=-2.93114415D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.13005729 RMS(Int)=  0.01814228
 Iteration  2 RMS(Cart)=  0.04323440 RMS(Int)=  0.00242715
 Iteration  3 RMS(Cart)=  0.00272499 RMS(Int)=  0.00007711
 Iteration  4 RMS(Cart)=  0.00002260 RMS(Int)=  0.00007565
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007565
 ITry= 1 IFail=0 DXMaxC= 1.60D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86300   0.00002   0.00000  -0.00030  -0.00033   2.86267
    R2        2.46244  -0.00002   0.00000  -0.00005  -0.00005   2.46239
    R3        2.30435  -0.00045   0.00000  -0.00055  -0.00054   2.30381
    R4        2.87929   0.00001   0.00000   0.00053   0.00053   2.87982
    R5        2.77284  -0.00011   0.00000   0.00036   0.00032   2.77316
    R6        2.05750  -0.00001   0.00000  -0.00012  -0.00012   2.05738
    R7        2.04896   0.00000   0.00000   0.00002   0.00002   2.04898
    R8        2.05225   0.00001   0.00000   0.00020   0.00020   2.05244
    R9        2.05188   0.00000   0.00000  -0.00003  -0.00003   2.05185
   R10        1.90585  -0.00004   0.00000   0.00003   0.00003   1.90589
   R11        1.91273  -0.00004   0.00000  -0.00011  -0.00010   1.91263
   R12        3.91305   0.00004   0.00000  -0.00087  -0.00083   3.91222
   R13        4.58607   0.00003   0.00000   0.10112   0.10110   4.68716
   R14        1.81343   0.00000   0.00000  -0.00012  -0.00012   1.81331
   R15        3.84454   0.00007   0.00000   0.00144   0.00148   3.84601
   R16        4.34754   0.00009   0.00000   0.00177   0.00177   4.34932
   R17        3.86937   0.00018   0.00000  -0.00121  -0.00121   3.86816
   R18        4.53727   0.00004   0.00000  -0.03104  -0.03105   4.50622
   R19        4.41090  -0.00003   0.00000  -0.00773  -0.00773   4.40318
   R20        2.86249  -0.00148   0.00000  -0.00189  -0.00189   2.86060
   R21        2.49204  -0.00738   0.00000  -0.00781  -0.00781   2.48423
   R22        2.31739  -0.02675   0.00000  -0.03320  -0.03320   2.28419
   R23        2.87701  -0.00005   0.00000   0.00004   0.00004   2.87705
   R24        2.78309   0.00012   0.00000   0.00033   0.00033   2.78342
   R25        2.05516   0.00005   0.00000  -0.00018  -0.00018   2.05498
   R26        2.05338  -0.00005   0.00000  -0.00004  -0.00004   2.05334
   R27        2.05021  -0.00007   0.00000   0.00001   0.00001   2.05022
   R28        2.04692  -0.00001   0.00000   0.00001   0.00001   2.04693
   R29        1.91132  -0.00002   0.00000  -0.00015  -0.00015   1.91117
   R30        1.90880   0.00004   0.00000  -0.00001  -0.00001   1.90879
   R31        1.81823   0.00053   0.00000   0.00053   0.00053   1.81876
   R32        1.80414   0.00000   0.00000   0.00005   0.00005   1.80419
   R33        1.81788   0.00002   0.00000   0.00013   0.00013   1.81801
   R34        1.80826  -0.00001   0.00000   0.00010   0.00010   1.80835
   R35        1.80808   0.00000   0.00000  -0.00003  -0.00003   1.80804
    A1        2.09829  -0.00002   0.00000  -0.00055  -0.00051   2.09778
    A2        2.11377   0.00009   0.00000   0.00059   0.00051   2.11428
    A3        2.07061  -0.00007   0.00000  -0.00003   0.00001   2.07062
    A4        1.99615  -0.00002   0.00000  -0.00073  -0.00070   1.99545
    A5        1.86193   0.00001   0.00000   0.00018   0.00009   1.86202
    A6        1.83082   0.00001   0.00000  -0.00051  -0.00049   1.83033
    A7        1.98142  -0.00001   0.00000   0.00127   0.00132   1.98274
    A8        1.91037   0.00002   0.00000  -0.00065  -0.00067   1.90970
    A9        1.87349  -0.00001   0.00000   0.00038   0.00038   1.87387
   A10        1.90086   0.00000   0.00000  -0.00060  -0.00060   1.90026
   A11        1.95501   0.00001   0.00000  -0.00091  -0.00091   1.95410
   A12        1.94515   0.00001   0.00000   0.00093   0.00093   1.94608
   A13        1.86313   0.00000   0.00000  -0.00005  -0.00005   1.86308
   A14        1.89695   0.00000   0.00000   0.00051   0.00051   1.89745
   A15        1.90016  -0.00001   0.00000   0.00012   0.00012   1.90027
   A16        1.90665   0.00003   0.00000  -0.00065  -0.00065   1.90599
   A17        1.92554   0.00001   0.00000   0.00028   0.00011   1.92565
   A18        1.93736  -0.00008   0.00000  -0.00267  -0.00259   1.93477
   A19        1.86643  -0.00002   0.00000  -0.00159  -0.00146   1.86497
   A20        1.99903  -0.00001   0.00000  -0.00485  -0.00498   1.99405
   A21        1.82563   0.00007   0.00000   0.01005   0.01011   1.83574
   A22        1.92721  -0.00004   0.00000  -0.02698  -0.02706   1.90015
   A23        1.98469  -0.00002   0.00000  -0.00050  -0.00050   1.98419
   A24        2.01928  -0.00002   0.00000  -0.00303  -0.00303   2.01624
   A25        1.37850  -0.00002   0.00000  -0.00058  -0.00072   1.37778
   A26        1.69079   0.00003   0.00000  -0.00382  -0.00385   1.68694
   A27        1.42705  -0.00004   0.00000   0.02477   0.02478   1.45183
   A28        1.61170   0.00002   0.00000  -0.00080  -0.00077   1.61093
   A29        1.58398   0.00002   0.00000   0.01586   0.01608   1.60006
   A30        1.60671  -0.00003   0.00000   0.00396   0.00391   1.61062
   A31        1.67487  -0.00002   0.00000  -0.01075  -0.01073   1.66414
   A32        1.68036  -0.00004   0.00000   0.00065   0.00053   1.68088
   A33        1.79065  -0.00013   0.00000  -0.02314  -0.02312   1.76753
   A34        1.97254   0.00193   0.00000   0.00107   0.00107   1.97361
   A35        2.15959   0.00024   0.00000   0.00116   0.00116   2.16074
   A36        2.15033  -0.00217   0.00000  -0.00219  -0.00219   2.14814
   A37        1.98052  -0.00034   0.00000  -0.00077  -0.00077   1.97975
   A38        1.90133   0.00042   0.00000   0.00043   0.00043   1.90175
   A39        1.82721  -0.00009   0.00000   0.00064   0.00064   1.82784
   A40        1.96958  -0.00005   0.00000  -0.00003  -0.00003   1.96955
   A41        1.91047   0.00014   0.00000   0.00002   0.00002   1.91049
   A42        1.86598  -0.00007   0.00000  -0.00021  -0.00021   1.86577
   A43        1.93889   0.00001   0.00000   0.00008   0.00008   1.93897
   A44        1.90879  -0.00020   0.00000  -0.00031  -0.00031   1.90848
   A45        1.93096   0.00006   0.00000  -0.00010  -0.00010   1.93086
   A46        1.89597   0.00008   0.00000   0.00013   0.00013   1.89609
   A47        1.89494  -0.00001   0.00000   0.00027   0.00027   1.89522
   A48        1.89338   0.00006   0.00000  -0.00007  -0.00007   1.89332
   A49        1.99071   0.00027   0.00000  -0.00151  -0.00151   1.98921
   A50        1.93581  -0.00009   0.00000   0.00040   0.00040   1.93620
   A51        1.88477  -0.00005   0.00000   0.00420   0.00420   1.88897
   A52        1.91055  -0.00007   0.00000  -0.00029  -0.00029   1.91027
   A53        1.89174  -0.00012   0.00000  -0.00159  -0.00160   1.89015
   A54        1.84373   0.00006   0.00000  -0.00118  -0.00118   1.84255
   A55        1.91777  -0.00020   0.00000  -0.00025  -0.00025   1.91752
   A56        1.84519   0.00000   0.00000  -0.00088  -0.00088   1.84432
   A57        1.10006   0.00002   0.00000  -0.00597  -0.00623   1.09383
   A58        2.41458  -0.00004   0.00000  -0.01940  -0.01948   2.39510
   A59        1.93136   0.00003   0.00000   0.02549   0.02549   1.95684
   A60        1.96543  -0.00002   0.00000  -0.01219  -0.01221   1.95322
   A61        2.12595   0.00001   0.00000   0.00781   0.00775   2.13369
   A62        1.84636   0.00000   0.00000  -0.00069  -0.00064   1.84572
   A63        2.99020   0.00000   0.00000  -0.00137  -0.00149   2.98871
   A64        3.06929   0.00001   0.00000  -0.00439  -0.00457   3.06472
   A65        3.15388  -0.00002   0.00000   0.00639   0.00639   3.16027
   A66        3.09722  -0.00006   0.00000   0.01198   0.01196   3.10918
   A67        3.00586   0.00001   0.00000  -0.01529  -0.01529   2.99057
   A68        3.17861  -0.00004   0.00000  -0.01098  -0.01098   3.16763
    D1       -0.70906  -0.00002   0.00000  -0.00807  -0.00807  -0.71713
    D2       -2.91491   0.00000   0.00000  -0.00936  -0.00937  -2.92428
    D3        1.38407   0.00000   0.00000  -0.00963  -0.00962   1.37445
    D4        2.46784  -0.00003   0.00000  -0.00848  -0.00850   2.45933
    D5        0.26199  -0.00001   0.00000  -0.00977  -0.00980   0.25218
    D6       -1.72221  -0.00001   0.00000  -0.01004  -0.01006  -1.73227
    D7        0.03761  -0.00001   0.00000   0.00037   0.00036   0.03797
    D8       -3.13843   0.00000   0.00000   0.00078   0.00079  -3.13763
    D9        0.07109   0.00006   0.00000   0.02063   0.02066   0.09175
   D10       -3.03574   0.00006   0.00000   0.02023   0.02025  -3.01550
   D11       -3.09917   0.00002   0.00000   0.00206   0.00209  -3.09708
   D12        1.12721   0.00001   0.00000   0.00305   0.00308   1.13029
   D13       -1.00653   0.00001   0.00000   0.00287   0.00290  -1.00363
   D14       -0.95686   0.00001   0.00000   0.00276   0.00273  -0.95413
   D15       -3.01367   0.00000   0.00000   0.00375   0.00372  -3.00995
   D16        1.13578   0.00000   0.00000   0.00357   0.00354   1.13933
   D17        1.13593   0.00000   0.00000   0.00362   0.00361   1.13954
   D18       -0.92088   0.00000   0.00000   0.00461   0.00460  -0.91628
   D19       -3.05462   0.00000   0.00000   0.00443   0.00443  -3.05019
   D20       -2.66826   0.00003   0.00000   0.00335   0.00339  -2.66487
   D21        1.56796   0.00003   0.00000   0.00550   0.00549   1.57345
   D22       -0.44750  -0.00001   0.00000  -0.00538  -0.00541  -0.45292
   D23        1.40028   0.00005   0.00000   0.00326   0.00330   1.40358
   D24       -0.64668   0.00005   0.00000   0.00542   0.00540  -0.64129
   D25       -2.66215   0.00001   0.00000  -0.00546  -0.00551  -2.66766
   D26       -0.71333   0.00004   0.00000   0.00301   0.00305  -0.71029
   D27       -2.76029   0.00004   0.00000   0.00517   0.00514  -2.75515
   D28        1.50742   0.00000   0.00000  -0.00571  -0.00576   1.50166
   D29       -2.01367   0.00000   0.00000  -0.02421  -0.02393  -2.03760
   D30        2.19783  -0.00004   0.00000  -0.02265  -0.02235   2.17548
   D31        0.07088  -0.00005   0.00000  -0.02148  -0.02112   0.04976
   D32        0.39619   0.00003   0.00000   0.01152   0.01157   0.40775
   D33       -2.60968   0.00001   0.00000   0.02681   0.02686  -2.58282
   D34        2.00874   0.00006   0.00000   0.02297   0.02322   2.03196
   D35        2.56538   0.00000   0.00000   0.00471   0.00477   2.57015
   D36       -0.44048  -0.00001   0.00000   0.02000   0.02006  -0.42042
   D37       -2.10525   0.00003   0.00000   0.01616   0.01642  -2.08882
   D38       -1.68040   0.00002   0.00000   0.00670   0.00686  -1.67353
   D39        1.59693   0.00000   0.00000   0.02199   0.02215   1.61908
   D40       -0.06784   0.00005   0.00000   0.01815   0.01851  -0.04933
   D41       -0.69278   0.00002   0.00000   0.25834   0.25817  -0.43461
   D42        1.48214   0.00001   0.00000   0.24710   0.24702   1.72917
   D43       -2.73080   0.00002   0.00000   0.25277   0.25281  -2.47800
   D44       -0.06637   0.00005   0.00000   0.01964   0.01944  -0.04693
   D45        1.58149   0.00006   0.00000   0.00230   0.00236   1.58385
   D46       -2.09295   0.00005   0.00000   0.02153   0.02144  -2.07151
   D47       -0.26416  -0.00006   0.00000  -0.01791  -0.01794  -0.28211
   D48        2.92180   0.00000   0.00000  -0.02989  -0.02990   2.89190
   D49       -1.68588  -0.00002   0.00000  -0.03999  -0.03997  -1.72585
   D50        1.66632   0.00001   0.00000  -0.01406  -0.01404   1.65228
   D51       -0.44931  -0.00001   0.00000  -0.00819  -0.00815  -0.45747
   D52       -2.49259   0.00001   0.00000  -0.01315  -0.01309  -2.50568
   D53       -1.09193   0.00000   0.00000   0.25028   0.25043  -0.84149
   D54        1.91812   0.00001   0.00000   0.23429   0.23439   2.15251
   D55       -2.68026  -0.00003   0.00000   0.23486   0.23480  -2.44546
   D56        1.95868   0.00008   0.00000   0.00577   0.00577   1.96444
   D57       -0.20810   0.00005   0.00000   0.00699   0.00698  -0.20111
   D58       -2.22060   0.00007   0.00000   0.00577   0.00576  -2.21485
   D59       -1.20646   0.00002   0.00000   0.02019   0.02019  -1.18628
   D60        2.90995  -0.00001   0.00000   0.02142   0.02140   2.93135
   D61        0.89744   0.00001   0.00000   0.02019   0.02018   0.91762
   D62       -2.88600   0.00005   0.00000   0.03054   0.03052  -2.85548
   D63        1.23041   0.00001   0.00000   0.03176   0.03174   1.26215
   D64       -0.78209   0.00003   0.00000   0.03054   0.03051  -0.75158
   D65        0.03070  -0.00002   0.00000  -0.00887  -0.00884   0.02186
   D66       -2.31019   0.00001   0.00000   0.00976   0.00969  -2.30050
   D67        1.75225   0.00002   0.00000   0.01641   0.01639   1.76864
   D68        1.40521  -0.00005   0.00000  -0.01079  -0.01062   1.39459
   D69       -0.93568  -0.00002   0.00000   0.00784   0.00792  -0.92776
   D70        3.12676  -0.00001   0.00000   0.01449   0.01462   3.14138
   D71        3.01851  -0.00003   0.00000  -0.01011  -0.01005   3.00846
   D72        0.67762   0.00001   0.00000   0.00852   0.00849   0.68610
   D73       -1.54312   0.00001   0.00000   0.01517   0.01518  -1.52794
   D74       -1.64605  -0.00006   0.00000  -0.00727  -0.00728  -1.65333
   D75        2.29624  -0.00003   0.00000   0.01136   0.01126   2.30750
   D76        0.07550  -0.00002   0.00000   0.01801   0.01795   0.09345
   D77        2.36859  -0.00002   0.00000  -0.41229  -0.41229   1.95630
   D78       -0.72528   0.00001   0.00000  -0.01459  -0.01459  -0.73988
   D79       -2.93532  -0.00001   0.00000  -0.01431  -0.01431  -2.94963
   D80        1.35690  -0.00007   0.00000  -0.01457  -0.01457   1.34233
   D81        2.45614   0.00005   0.00000  -0.01550  -0.01550   2.44064
   D82        0.24610   0.00004   0.00000  -0.01521  -0.01521   0.23089
   D83       -1.74486  -0.00003   0.00000  -0.01548  -0.01548  -1.76034
   D84       -3.08012  -0.00002   0.00000  -0.00253  -0.00253  -3.08265
   D85        0.02188   0.00000   0.00000  -0.00154  -0.00154   0.02034
   D86       -1.06792  -0.00019   0.00000  -0.00310  -0.00310  -1.07102
   D87        3.12261  -0.00017   0.00000  -0.00311  -0.00311   3.11950
   D88        1.03808  -0.00014   0.00000  -0.00277  -0.00277   1.03530
   D89        1.10569   0.00007   0.00000  -0.00318  -0.00318   1.10252
   D90       -0.98697   0.00009   0.00000  -0.00319  -0.00319  -0.99015
   D91       -3.07150   0.00011   0.00000  -0.00285  -0.00285  -3.07435
   D92       -3.10181   0.00005   0.00000  -0.00344  -0.00344  -3.10525
   D93        1.08872   0.00007   0.00000  -0.00345  -0.00345   1.08526
   D94       -0.99581   0.00009   0.00000  -0.00311  -0.00311  -0.99893
   D95       -0.60130  -0.00006   0.00000  -0.00733  -0.00733  -0.60862
   D96        1.57897  -0.00004   0.00000  -0.00815  -0.00815   1.57083
   D97       -2.70130  -0.00008   0.00000  -0.01056  -0.01056  -2.71186
   D98       -2.81759   0.00010   0.00000  -0.00662  -0.00662  -2.82421
   D99       -0.63732   0.00012   0.00000  -0.00744  -0.00744  -0.64476
   D100       1.36559   0.00008   0.00000  -0.00985  -0.00985   1.35574
   D101       1.36424   0.00000   0.00000  -0.00649  -0.00649   1.35775
   D102      -2.73867   0.00002   0.00000  -0.00731  -0.00731  -2.74598
   D103      -0.73576  -0.00002   0.00000  -0.00972  -0.00972  -0.74549
         Item               Value     Threshold  Converged?
 Maximum Force            0.026747     0.000450     NO 
 RMS     Force            0.001948     0.000300     NO 
 Maximum Displacement     1.600539     0.001800     NO 
 RMS     Displacement     0.167600     0.001200     NO 
 Predicted change in Energy=-5.940929D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 10:51:20 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.434826    0.551078   -0.697090
      2          6           0       -2.320357   -0.931926   -0.984128
      3          6           0       -3.654942   -1.665529   -1.039750
      4          1           0       -3.468515   -2.720951   -1.204003
      5          1           0       -4.271840   -1.324403   -1.866004
      6          1           0       -4.211520   -1.549879   -0.114659
      7          7           0       -1.388259   -1.482176    0.006805
      8          1           0       -1.833728   -0.991615   -1.956209
      9          1           0       -0.937866   -2.298128   -0.378610
     10          1           0       -1.890530   -1.786124    0.831259
     11          8           0       -3.374264    1.256965   -1.260201
     12          1           0       -3.964059    0.741471   -1.814431
     13          8           0       -1.636340    1.115810    0.030756
     14         29           0       -0.079159   -0.024710    0.676151
     15         17           0        1.097989    1.820497    1.387987
     16          6           0        2.109262   -0.639202   -1.275205
     17          6           0        2.647075   -1.037119    0.082697
     18          6           0        3.613445   -2.212414    0.030455
     19          1           0        3.126931   -3.101641   -0.360997
     20          1           0        3.973635   -2.426358    1.031239
     21          1           0        4.464242   -1.979292   -0.598110
     22          7           0        1.515447   -1.267398    0.996970
     23          1           0        3.169690   -0.154038    0.442674
     24          1           0        1.233620   -2.237366    0.946375
     25          1           0        1.839153   -1.128133    1.943593
     26          8           0        3.029923   -0.636656   -2.213576
     27          1           0        2.651137   -0.327462   -3.042566
     28          8           0        0.962250   -0.314663   -1.475444
     29          8           0        0.883602    3.786899   -1.243175
     30          8           0       -1.149515   -0.426396    2.768815
     31          1           0        0.335861    4.526148   -0.988202
     32          1           0       -1.412693    0.387724    3.197392
     33          1           0       -0.748774   -0.962192    3.452736
     34          1           0        0.925316    3.215598   -0.470253
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514858   0.000000
     3  C    2.553321   1.523937   0.000000
     4  H    3.468666   2.137106   1.084273   0.000000
     5  H    2.873744   2.177161   1.086106   1.741816   0.000000
     6  H    2.812452   2.171253   1.085794   1.763558   1.766830
     7  N    2.392675   1.467491   2.503347   2.707043   3.441997
     8  H    2.080049   1.088720   2.147295   2.495786   2.462371
     9  H    3.234238   2.035790   2.867017   2.695225   3.778341
    10  H    2.845105   2.051837   2.574562   2.739750   3.627541
    11  O    1.303040   2.445031   2.944206   3.979429   2.799303
    12  H    1.903485   2.488256   2.547418   3.550571   2.089312
    13  O    1.219124   2.385601   3.599526   4.427441   4.061797
    14  Cu   2.786842   2.933007   4.292182   4.721485   5.072506
    15  Cl   4.294154   4.988772   6.374687   6.942342   7.022386
    16  C    4.732835   4.448813   5.859593   5.954019   6.444921
    17  C    5.381093   5.081787   6.431967   6.472351   7.193841
    18  C    6.689379   6.154594   7.367079   7.206708   8.158604
    19  H    6.662467   5.896516   6.965409   6.659992   7.756638
    20  H    7.274656   6.775645   7.941224   7.776162   8.808869
    21  H    7.349131   6.875811   8.137238   7.990357   8.851868
    22  N    4.667050   4.330206   5.571325   5.638881   6.456977
    23  H    5.762539   5.725512   7.145473   7.305227   7.878839
    24  H    4.892229   4.249914   5.307516   5.193077   6.249245
    25  H    5.297155   5.090341   6.274887   6.373050   7.203872
    26  O    5.794302   5.497656   6.864683   6.898784   7.342312
    27  H    5.669225   5.414637   6.750431   6.823433   7.092658
    28  O    3.591026   3.376079   4.830437   5.049315   5.344886
    29  O    4.666981   5.709621   7.097093   7.829084   7.286419
    30  O    3.823608   3.963712   4.724170   5.140625   5.660113
    31  H    4.854136   6.070097   7.366548   8.187813   7.498692
    32  H    4.029694   4.477772   5.215066   5.767369   6.061690
    33  H    4.727982   4.707075   5.396567   5.672340   6.390007
    34  H    4.294377   5.291541   6.717774   7.422045   7.040607
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.826683   0.000000
     8  H    3.058899   2.071839   0.000000
     9  H    3.368436   1.008552   2.235702   0.000000
    10  H    2.517453   1.012119   2.899043   1.622807   0.000000
    11  O    3.145097   3.612812   2.813146   4.399082   3.979455
    12  H    2.863695   3.859567   2.749909   4.523118   4.205703
    13  O    3.709258   2.609914   2.903142   3.508621   3.021033
    14  Cu   4.475257   2.070259   3.307981   2.649212   2.531344
    15  Cl   6.465931   4.358525   5.261805   4.922260   4.716875
    16  C    6.490646   3.819268   4.016856   3.583421   4.663792
    17  C    6.880567   4.060512   4.923089   3.828152   4.659529
    18  C    7.854303   5.054784   5.925274   4.570460   5.578239
    19  H    7.504766   4.810914   5.621837   4.143491   5.322310
    20  H    8.311321   5.539933   6.686464   5.111454   5.902400
    21  H    8.699826   5.904644   6.518003   5.415959   6.516406
    22  N    5.840691   3.075397   4.473734   2.995558   3.449235
    23  H    7.532679   4.767476   5.611628   4.705703   5.331091
    24  H    5.589989   2.885716   4.402899   2.544529   3.158668
    25  H    6.405069   3.780566   5.358838   3.804386   3.947249
    26  O    7.594599   5.016506   4.883374   4.676638   5.899420
    27  H    7.560622   5.191219   4.662111   4.884785   6.144995
    28  O    5.490482   3.014140   2.916657   2.957637   3.952775
    29  O    7.464249   5.872559   5.543148   6.410365   6.561835
    30  O    4.353448   2.966542   4.807647   3.668032   2.480340
    31  H    7.639362   6.329501   6.007484   6.968840   6.936284
    32  H    4.749465   3.698239   5.351584   4.497450   3.248466
    33  H    5.006226   3.543130   5.516764   4.061982   2.975670
    34  H    7.015932   5.258259   5.246049   5.820740   5.885588
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959564   0.000000
    13  O    2.169533   2.993847   0.000000
    14  Cu   4.031112   4.677871   2.035223   0.000000
    15  Cl   5.227955   6.086387   3.132924   2.301560   0.000000
    16  C    5.802131   6.251580   4.337642   2.995760   3.763693
    17  C    6.581999   7.104194   4.794314   2.968082   3.502773
    18  C    7.907619   8.339521   6.215892   4.340310   4.943155
    19  H    7.878550   8.195373   6.374097   4.563135   5.603838
    20  H    8.532829   9.007773   6.709675   4.724314   5.141243
    21  H    8.506109   8.939701   6.869660   5.107507   5.451114
    22  N    5.947815   6.478003   4.067802   2.046941   3.140424
    23  H    6.907535   7.535704   4.987997   3.259794   3.014026
    24  H    6.189662   6.596317   4.507641   2.586940   4.084075
    25  H    6.567549   7.162083   4.557771   2.550269   3.090702
    26  O    6.745986   7.139632   5.466459   4.288519   4.768776
    27  H    6.480176   6.812617   5.469077   4.623314   5.162926
    28  O    4.617541   5.049639   3.326794   2.407897   3.574433
    29  O    4.952805   5.753328   3.886865   4.374825   3.291765
    30  O    4.900631   5.503791   3.179995   2.384586   3.465037
    31  H    4.952431   5.787551   4.069183   4.863397   3.680715
    32  H    4.947067   5.634978   3.256948   2.881852   3.410323
    33  H    5.833492   6.401842   4.100710   3.006107   3.926459
    34  H    4.790266   5.642172   3.349955   3.580895   2.330060
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513763   0.000000
    18  C    2.538170   1.522470   0.000000
    19  H    2.816919   2.165497   1.086580   0.000000
    20  H    3.462585   2.142306   1.084932   1.763870   0.000000
    21  H    2.792889   2.157148   1.083188   1.761900   1.759358
    22  N    2.431053   1.472923   2.495756   2.793815   2.717913
    23  H    2.076294   1.087447   2.145635   3.055499   2.481163
    24  H    2.873377   2.045578   2.550117   2.457808   2.747836
    25  H    3.266906   2.030753   2.825575   3.296096   2.659661
    26  O    1.314596   2.362163   2.803424   3.085063   3.823931
    27  H    1.874667   3.204825   3.731292   3.887578   4.769723
    28  O    1.208743   2.405906   3.591382   3.700688   4.450973
    29  O    4.592781   5.304614   6.713116   7.298133   7.302453
    30  O    5.197981   4.690661   5.777045   5.936383   5.767641
    31  H    5.468836   6.118699   7.562303   8.146571   8.102399
    32  H    5.784710   5.311612   6.484772   6.741364   6.451651
    33  H    5.534087   4.784827   5.683662   5.843192   5.505322
    34  H    4.112074   4.621234   6.077833   6.690781   6.586227
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427312   0.000000
    23  H    2.467924   2.069621   0.000000
    24  H    3.590120   1.011348   2.888311   0.000000
    25  H    3.751776   1.010088   2.229786   1.609818   0.000000
    26  O    2.543555   3.605423   2.703353   3.971684   4.352188
    27  H    3.462840   4.300130   3.527871   4.644216   5.114898
    28  O    3.975507   2.706762   2.928783   3.104133   3.622224
    29  O    6.818068   5.564476   4.857908   6.419378   5.935159
    30  O    6.727699   3.308888   4.913312   3.504316   3.178924
    31  H    7.714691   6.236786   5.655275   7.091804   6.544173
    32  H    7.385592   4.019365   5.374031   4.354440   3.800570
    33  H    6.679775   3.354197   5.006790   3.440610   3.000402
    34  H    6.287068   4.753761   4.150313   5.642402   5.052697
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962448   0.000000
    28  O    2.218962   2.303991   0.000000
    29  O    5.011607   4.825966   4.108886   0.000000
    30  O    6.506622   6.944558   4.741916   6.162912   0.000000
    31  H    5.950971   5.756600   4.905427   0.954736   6.391338
    32  H    7.075646   7.480861   5.288582   6.045329   0.956940
    33  H    6.818476   7.358752   5.256791   6.875326   0.956775
    34  H    4.723177   4.706222   3.670764   0.962047   5.297226
                   31         32         33         34
    31  H    0.000000
    32  H    6.140292   0.000000
    33  H    7.142846   1.525865   0.000000
    34  H    1.527505   5.187945   5.970456   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.60D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.536304    0.275547   -0.613136
      2          6           0       -2.276345   -1.194435   -0.870758
      3          6           0       -3.527611   -2.064287   -0.862000
      4          1           0       -3.236948   -3.098463   -1.009118
      5          1           0       -4.204117   -1.810938   -1.673036
      6          1           0       -4.062115   -1.983182    0.079635
      7          7           0       -1.259107   -1.618567    0.098194
      8          1           0       -1.818808   -1.228415   -1.858086
      9          1           0       -0.738606   -2.392922   -0.284730
     10          1           0       -1.698920   -1.951599    0.946746
     11          8           0       -3.562925    0.864801   -1.157877
     12          1           0       -4.113461    0.276398   -1.678890
     13          8           0       -1.777733    0.939172    0.072746
     14         29           0       -0.088741   -0.015700    0.687287
     15         17           0        0.911170    1.960028    1.314868
     16          6           0        2.085857   -0.449496   -1.327042
     17          6           0        2.707443   -0.753691    0.019277
     18          6           0        3.789622   -1.822870   -0.041221
     19          1           0        3.386417   -2.767843   -0.394923
     20          1           0        4.203444   -1.971968    0.950545
     21          1           0        4.589807   -1.518839   -0.704973
     22          7           0        1.637362   -1.076707    0.978491
     23          1           0        3.146127    0.188112    0.340375
     24          1           0        1.457435   -2.071746    0.959809
     25          1           0        1.976019   -0.879851    1.909531
     26          8           0        2.969371   -0.375503   -2.297656
     27          1           0        2.532789   -0.129166   -3.119252
     28          8           0        0.905070   -0.251553   -1.493236
     29          8           0        0.403875    3.824147   -1.350357
     30          8           0       -1.040647   -0.472036    2.825484
     31          1           0       -0.209672    4.508701   -1.092545
     32          1           0       -1.373442    0.321127    3.244856
     33          1           0       -0.563281   -0.945158    3.506436
     34          1           0        0.531096    3.280640   -0.566808
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4399718      0.2871647      0.2640025
 Leave Link  202 at Wed May 26 10:51:20 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1958.3018806869 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2658
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     173
 GePol: Fraction of low-weight points (<1% of avg)   =       6.51%
 GePol: Cavity surface area                          =    353.335 Ang**2
 GePol: Cavity volume                                =    365.541 Ang**3
 Leave Link  301 at Wed May 26 10:51:20 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.72D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  7.63D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 10:51:20 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 10:51:20 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998471    0.013325   -0.018876   -0.050223 Ang=   6.34 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97980763498    
 Leave Link  401 at Wed May 26 10:51:24 2021, MaxMem=  4294967296 cpu:        52.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21194892.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   1333.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.74D-15 for   2143    291.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    308.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.03D-11 for   2121   1350.
 E= -2900.36950431470    
 DIIS: error= 9.76D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.36950431470     IErMin= 1 ErrMin= 9.76D-03
 ErrMax= 9.76D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-01 BMatP= 1.97D-01
 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.76D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.473 Goal=   None    Shift=    0.000
 GapD=    0.471 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.21D-03 MaxDP=1.67D+00              OVMax= 6.79D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.00D-03    CP:  1.10D+00
 E= -2900.40096402615     Delta-E=       -0.031459711447 Rises=F Damp=F
 DIIS: error= 2.92D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40096402615     IErMin= 2 ErrMin= 2.92D-03
 ErrMax= 2.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-03 BMatP= 1.97D-01
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02
 Coeff-Com: -0.412D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.400D-01 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=5.11D-04 MaxDP=4.00D-02 DE=-3.15D-02 OVMax= 1.85D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.97D-04    CP:  1.10D+00  1.01D+00
 E= -2900.40207595091     Delta-E=       -0.001111924763 Rises=F Damp=F
 DIIS: error= 1.14D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40207595091     IErMin= 3 ErrMin= 1.14D-03
 ErrMax= 1.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 3.33D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02
 Coeff-Com: -0.297D-01 0.413D+00 0.617D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.294D-01 0.408D+00 0.621D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=4.87D-04 MaxDP=1.02D-01 DE=-1.11D-03 OVMax= 6.54D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.81D-04    CP:  1.10D+00  1.05D+00  8.08D-01
 E= -2900.40236859602     Delta-E=       -0.000292645116 Rises=F Damp=F
 DIIS: error= 3.30D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40236859602     IErMin= 4 ErrMin= 3.30D-04
 ErrMax= 3.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.57D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
 Coeff-Com:  0.880D-03-0.100D+00 0.181D+00 0.918D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.877D-03-0.100D+00 0.181D+00 0.918D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.61D-02 DE=-2.93D-04 OVMax= 2.93D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.78D-05    CP:  1.10D+00  1.04D+00  9.30D-01  9.25D-01
 E= -2900.40241871479     Delta-E=       -0.000050118763 Rises=F Damp=F
 DIIS: error= 1.85D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40241871479     IErMin= 5 ErrMin= 1.85D-04
 ErrMax= 1.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.58D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03
 Coeff-Com:  0.105D-02-0.423D-01 0.370D-01 0.276D+00 0.729D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.105D-02-0.422D-01 0.369D-01 0.275D+00 0.729D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.52D-05 MaxDP=3.26D-03 DE=-5.01D-05 OVMax= 1.27D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.21D-05    CP:  1.10D+00  1.04D+00  9.34D-01  9.14D-01  8.83D-01
 E= -2900.40242670602     Delta-E=       -0.000007991235 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40242670602     IErMin= 6 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 1.06D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
 Coeff-Com:  0.322D-03 0.199D-02-0.243D-01-0.774D-01 0.361D+00 0.739D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.321D-03 0.199D-02-0.243D-01-0.773D-01 0.360D+00 0.739D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=2.17D-03 DE=-7.99D-06 OVMax= 1.46D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.10D+00  1.04D+00  9.36D-01  9.27D-01  1.12D+00
                    CP:  6.89D-01
 E= -2900.40243423868     Delta-E=       -0.000007532656 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40243423868     IErMin= 7 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-06 BMatP= 6.84D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com: -0.470D-03 0.240D-01-0.278D-01-0.175D+00-0.285D+00 0.224D+00
 Coeff-Com:  0.124D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.469D-03 0.239D-01-0.278D-01-0.175D+00-0.285D+00 0.223D+00
 Coeff:      0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.65D-05 MaxDP=1.97D-03 DE=-7.53D-06 OVMax= 2.56D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  1.10D+00  1.04D+00  9.37D-01  9.21D-01  1.23D+00
                    CP:  1.12D+00  1.55D+00
 E= -2900.40244519580     Delta-E=       -0.000010957119 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40244519580     IErMin= 8 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 4.30D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.523D-03 0.409D-02 0.229D-01 0.509D-01-0.512D+00-0.853D+00
 Coeff-Com:  0.294D+00 0.199D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.522D-03 0.408D-02 0.229D-01 0.509D-01-0.512D+00-0.852D+00
 Coeff:      0.293D+00 0.199D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.31D-05 MaxDP=4.29D-03 DE=-1.10D-05 OVMax= 5.57D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  1.10D+00  1.04D+00  9.32D-01  9.14D-01  1.50D+00
                    CP:  1.37D+00  3.00D+00  2.38D+00
 E= -2900.40246128651     Delta-E=       -0.000016090711 Rises=F Damp=F
 DIIS: error= 6.57D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40246128651     IErMin= 9 ErrMin= 6.57D-05
 ErrMax= 6.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-05-0.134D-01 0.317D-01 0.145D+00-0.117D+00-0.649D+00
 Coeff-Com: -0.659D+00 0.121D+01 0.105D+01
 Coeff:     -0.440D-05-0.134D-01 0.317D-01 0.145D+00-0.117D+00-0.649D+00
 Coeff:     -0.659D+00 0.121D+01 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.76D-05 MaxDP=4.68D-03 DE=-1.61D-05 OVMax= 4.34D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  1.10D+00  1.04D+00  9.32D-01  9.13D-01  1.57D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.26D+00
 E= -2900.40246709534     Delta-E=       -0.000005808829 Rises=F Damp=F
 DIIS: error= 1.83D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40246709534     IErMin=10 ErrMin= 1.83D-05
 ErrMax= 1.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 1.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-03-0.921D-02 0.988D-02 0.641D-01 0.111D+00-0.741D-01
 Coeff-Com: -0.477D+00-0.188D-02 0.588D+00 0.788D+00
 Coeff:      0.181D-03-0.921D-02 0.988D-02 0.641D-01 0.111D+00-0.741D-01
 Coeff:     -0.477D+00-0.188D-02 0.588D+00 0.788D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.93D-03 DE=-5.81D-06 OVMax= 1.79D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  1.10D+00  1.04D+00  9.33D-01  9.17D-01  1.63D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  2.88D+00  1.48D+00
 E= -2900.40246784068     Delta-E=       -0.000000745345 Rises=F Damp=F
 DIIS: error= 7.99D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40246784068     IErMin=11 ErrMin= 7.99D-06
 ErrMax= 7.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 3.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-06 0.160D-02-0.363D-02-0.171D-01 0.152D-01 0.618D-01
 Coeff-Com:  0.104D+00-0.156D+00-0.124D+00-0.266D-01 0.114D+01
 Coeff:     -0.235D-06 0.160D-02-0.363D-02-0.171D-01 0.152D-01 0.618D-01
 Coeff:      0.104D+00-0.156D+00-0.124D+00-0.266D-01 0.114D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=4.02D-04 DE=-7.45D-07 OVMax= 3.61D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.10D+00  1.04D+00  9.32D-01  9.18D-01  1.63D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.09D+00
 E= -2900.40246790715     Delta-E=       -0.000000066463 Rises=F Damp=F
 DIIS: error= 6.91D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40246790715     IErMin=12 ErrMin= 6.91D-06
 ErrMax= 6.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 3.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-04 0.158D-02-0.211D-02-0.124D-01-0.982D-02 0.158D-01
 Coeff-Com:  0.964D-01-0.416D-01-0.991D-01-0.118D+00 0.272D+00 0.897D+00
 Coeff:     -0.240D-04 0.158D-02-0.211D-02-0.124D-01-0.982D-02 0.158D-01
 Coeff:      0.964D-01-0.416D-01-0.991D-01-0.118D+00 0.272D+00 0.897D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=8.49D-07 MaxDP=8.24D-05 DE=-6.65D-08 OVMax= 1.24D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.20D-07    CP:  1.10D+00  1.04D+00  9.32D-01  9.18D-01  1.63D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.14D+00  1.34D+00
 E= -2900.40246793702     Delta-E=       -0.000000029871 Rises=F Damp=F
 DIIS: error= 6.28D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40246793702     IErMin=13 ErrMin= 6.28D-06
 ErrMax= 6.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 1.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-05-0.737D-03 0.178D-02 0.815D-02-0.784D-02-0.369D-01
 Coeff-Com: -0.417D-01 0.762D-01 0.635D-01-0.357D-02-0.610D+00 0.164D+00
 Coeff-Com:  0.139D+01
 Coeff:     -0.140D-05-0.737D-03 0.178D-02 0.815D-02-0.784D-02-0.369D-01
 Coeff:     -0.417D-01 0.762D-01 0.635D-01-0.357D-02-0.610D+00 0.164D+00
 Coeff:      0.139D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=1.50D-04 DE=-2.99D-08 OVMax= 1.64D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.91D-07    CP:  1.10D+00  1.04D+00  9.32D-01  9.19D-01  1.63D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.14D+00  1.80D+00  1.98D+00
 E= -2900.40246797725     Delta-E=       -0.000000040231 Rises=F Damp=F
 DIIS: error= 4.93D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40246797725     IErMin=14 ErrMin= 4.93D-06
 ErrMax= 4.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-04-0.153D-02 0.231D-02 0.129D-01 0.361D-02-0.189D-01
 Coeff-Com: -0.103D+00 0.677D-01 0.101D+00 0.997D-01-0.466D+00-0.838D+00
 Coeff-Com:  0.465D+00 0.167D+01
 Coeff:      0.181D-04-0.153D-02 0.231D-02 0.129D-01 0.361D-02-0.189D-01
 Coeff:     -0.103D+00 0.677D-01 0.101D+00 0.997D-01-0.466D+00-0.838D+00
 Coeff:      0.465D+00 0.167D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.58D-04 DE=-4.02D-08 OVMax= 2.86D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.30D-07    CP:  1.10D+00  1.04D+00  9.32D-01  9.20D-01  1.63D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.99D+00  1.53D+00
                    CP:  1.14D+00  2.52D+00  3.00D+00  2.55D+00
 E= -2900.40246802292     Delta-E=       -0.000000045669 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40246802292     IErMin=15 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 8.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-05-0.917D-04-0.299D-03-0.327D-03 0.457D-02 0.257D-01
 Coeff-Com: -0.227D-01-0.165D-01-0.886D-02 0.448D-01 0.197D+00-0.593D+00
 Coeff-Com: -0.736D+00 0.995D+00 0.111D+01
 Coeff:      0.754D-05-0.917D-04-0.299D-03-0.327D-03 0.457D-02 0.257D-01
 Coeff:     -0.227D-01-0.165D-01-0.886D-02 0.448D-01 0.197D+00-0.593D+00
 Coeff:     -0.736D+00 0.995D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=3.01D-04 DE=-4.57D-08 OVMax= 2.43D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.18D-07    CP:  1.10D+00  1.04D+00  9.32D-01  9.19D-01  1.62D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.96D+00  1.51D+00
                    CP:  1.11D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
 E= -2900.40246804152     Delta-E=       -0.000000018601 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40246804152     IErMin=16 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-10 BMatP= 4.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-05 0.429D-03-0.796D-03-0.395D-02-0.270D-04 0.158D-01
 Coeff-Com:  0.205D-01-0.237D-01-0.344D-01-0.128D-01 0.213D+00 0.434D-01
 Coeff-Com: -0.407D+00-0.160D+00 0.392D+00 0.957D+00
 Coeff:     -0.302D-05 0.429D-03-0.796D-03-0.395D-02-0.270D-04 0.158D-01
 Coeff:      0.205D-01-0.237D-01-0.344D-01-0.128D-01 0.213D+00 0.434D-01
 Coeff:     -0.407D+00-0.160D+00 0.392D+00 0.957D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=6.63D-07 MaxDP=9.11D-05 DE=-1.86D-08 OVMax= 8.64D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.84D-07    CP:  1.10D+00  1.04D+00  9.32D-01  9.19D-01  1.62D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.94D+00  1.50D+00
                    CP:  1.10D+00  3.00D+00  3.00D+00  3.00D+00  2.57D+00
                    CP:  1.48D+00
 E= -2900.40246804391     Delta-E=       -0.000000002392 Rises=F Damp=F
 DIIS: error= 3.45D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40246804391     IErMin=17 ErrMin= 3.45D-07
 ErrMax= 3.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 7.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-05 0.120D-03-0.168D-03-0.964D-03-0.641D-03 0.781D-03
 Coeff-Com:  0.824D-02-0.399D-02-0.826D-02-0.855D-02 0.357D-01 0.109D+00
 Coeff-Com: -0.735D-02-0.216D+00-0.670D-01 0.311D+00 0.848D+00
 Coeff:     -0.164D-05 0.120D-03-0.168D-03-0.964D-03-0.641D-03 0.781D-03
 Coeff:      0.824D-02-0.399D-02-0.826D-02-0.855D-02 0.357D-01 0.109D+00
 Coeff:     -0.735D-02-0.216D+00-0.670D-01 0.311D+00 0.848D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=3.29D-05 DE=-2.39D-09 OVMax= 1.53D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.11D-08    CP:  1.10D+00  1.04D+00  9.32D-01  9.19D-01  1.62D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.94D+00  1.50D+00
                    CP:  1.09D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.59D+00  1.07D+00
 E= -2900.40246804401     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40246804401     IErMin=18 ErrMin= 3.13D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-11 BMatP= 1.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-06-0.798D-04 0.151D-03 0.755D-03-0.266D-03-0.281D-02
 Coeff-Com: -0.434D-02 0.553D-02 0.574D-02 0.240D-02-0.418D-01 0.722D-02
 Coeff-Com:  0.936D-01 0.186D-02-0.108D+00-0.175D+00 0.135D+00 0.108D+01
 Coeff:      0.486D-06-0.798D-04 0.151D-03 0.755D-03-0.266D-03-0.281D-02
 Coeff:     -0.434D-02 0.553D-02 0.574D-02 0.240D-02-0.418D-01 0.722D-02
 Coeff:      0.936D-01 0.186D-02-0.108D+00-0.175D+00 0.135D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.41D-05 DE=-9.82D-11 OVMax= 8.10D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.74D-08    CP:  1.10D+00  1.04D+00  9.32D-01  9.19D-01  1.62D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  2.93D+00  1.50D+00
                    CP:  1.09D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.63D+00  1.08D+00  1.74D+00
 E= -2900.40246804425     Delta-E=       -0.000000000241 Rises=F Damp=F
 DIIS: error= 2.75D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40246804425     IErMin=19 ErrMin= 2.75D-07
 ErrMax= 2.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 8.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-06-0.130D-04 0.138D-04 0.101D-03 0.776D-04 0.698D-03
 Coeff-Com: -0.173D-02 0.490D-03 0.752D-03 0.173D-02-0.458D-02-0.423D-01
 Coeff-Com: -0.109D-01 0.786D-01 0.394D-01-0.731D-01-0.350D+00-0.222D+00
 Coeff-Com:  0.158D+01
 Coeff:      0.234D-06-0.130D-04 0.138D-04 0.101D-03 0.776D-04 0.698D-03
 Coeff:     -0.173D-02 0.490D-03 0.752D-03 0.173D-02-0.458D-02-0.423D-01
 Coeff:     -0.109D-01 0.786D-01 0.394D-01-0.731D-01-0.350D+00-0.222D+00
 Coeff:      0.158D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=9.59D-06 DE=-2.41D-10 OVMax= 9.77D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.67D-08    CP:  1.10D+00  1.04D+00  9.32D-01  9.19D-01  1.62D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  2.93D+00  1.50D+00
                    CP:  1.08D+00  3.00D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.67D+00  1.11D+00  2.40D+00  1.95D+00
 E= -2900.40246804449     Delta-E=       -0.000000000235 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40246804449     IErMin=20 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 5.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-06 0.479D-04-0.977D-04-0.476D-03 0.443D-03 0.152D-02
 Coeff-Com:  0.326D-02-0.457D-02-0.282D-02-0.152D-02 0.283D-01-0.210D-01
 Coeff-Com: -0.689D-01 0.216D-01 0.917D-01 0.120D+00-0.214D+00-0.937D+00
 Coeff-Com:  0.508D+00 0.148D+01
 Coeff:     -0.177D-06 0.479D-04-0.977D-04-0.476D-03 0.443D-03 0.152D-02
 Coeff:      0.326D-02-0.457D-02-0.282D-02-0.152D-02 0.283D-01-0.210D-01
 Coeff:     -0.689D-01 0.216D-01 0.917D-01 0.120D+00-0.214D+00-0.937D+00
 Coeff:      0.508D+00 0.148D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.37D-05 DE=-2.35D-10 OVMax= 1.30D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40246804446     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40246804449     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 3.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04-0.253D-04-0.139D-03 0.390D-03-0.109D-02 0.298D-02
 Coeff-Com: -0.267D-02 0.735D-04-0.174D-02 0.133D-01 0.332D-01-0.874D-02
 Coeff-Com: -0.744D-01-0.729D-02 0.115D+00 0.274D+00-0.113D+00-0.146D+01
 Coeff-Com:  0.498D+00 0.173D+01
 Coeff:      0.121D-04-0.253D-04-0.139D-03 0.390D-03-0.109D-02 0.298D-02
 Coeff:     -0.267D-02 0.735D-04-0.174D-02 0.133D-01 0.332D-01-0.874D-02
 Coeff:     -0.744D-01-0.729D-02 0.115D+00 0.274D+00-0.113D+00-0.146D+01
 Coeff:      0.498D+00 0.173D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.05D-07 MaxDP=3.21D-05 DE= 2.64D-11 OVMax= 1.86D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  1.00D+00
 E= -2900.40246804464     Delta-E=       -0.000000000180 Rises=F Damp=F
 DIIS: error= 6.04D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40246804464     IErMin=20 ErrMin= 6.04D-08
 ErrMax= 6.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 2.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D-05 0.211D-04-0.200D-03-0.128D-03-0.273D-03 0.843D-03
 Coeff-Com: -0.109D-03-0.101D-03-0.395D-02 0.127D-01 0.178D-01-0.184D-01
 Coeff-Com: -0.290D-01-0.286D-01 0.916D-01 0.304D+00-0.289D+00-0.510D+00
 Coeff-Com:  0.167D+00 0.129D+01
 Coeff:      0.585D-05 0.211D-04-0.200D-03-0.128D-03-0.273D-03 0.843D-03
 Coeff:     -0.109D-03-0.101D-03-0.395D-02 0.127D-01 0.178D-01-0.184D-01
 Coeff:     -0.290D-01-0.286D-01 0.916D-01 0.304D+00-0.289D+00-0.510D+00
 Coeff:      0.167D+00 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=8.47D-08 MaxDP=7.67D-06 DE=-1.80D-10 OVMax= 8.97D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.19D-08    CP:  1.00D+00  1.47D+00
 E= -2900.40246804464     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40246804464     IErMin=20 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-13 BMatP= 3.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.427D-05-0.856D-04 0.177D-03-0.399D-03 0.453D-03-0.786D-04
 Coeff-Com:  0.146D-03-0.252D-02-0.309D-02 0.374D-02 0.898D-02-0.367D-02
 Coeff-Com: -0.214D-01-0.275D-01 0.703D-01 0.184D+00-0.171D+00-0.247D+00
 Coeff-Com:  0.214D+00 0.996D+00
 Coeff:      0.427D-05-0.856D-04 0.177D-03-0.399D-03 0.453D-03-0.786D-04
 Coeff:      0.146D-03-0.252D-02-0.309D-02 0.374D-02 0.898D-02-0.367D-02
 Coeff:     -0.214D-01-0.275D-01 0.703D-01 0.184D+00-0.171D+00-0.247D+00
 Coeff:      0.214D+00 0.996D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=2.40D-06 DE= 4.55D-12 OVMax= 1.64D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  1.00D+00  1.57D+00  1.20D+00
 E= -2900.40246804478     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 5.95D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40246804478     IErMin=20 ErrMin= 5.95D-09
 ErrMax= 5.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 5.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-04 0.209D-04-0.273D-04-0.453D-04 0.616D-04 0.433D-04
 Coeff-Com: -0.651D-04-0.296D-02-0.210D-02 0.532D-02 0.404D-02 0.769D-03
 Coeff-Com: -0.217D-01-0.385D-01 0.888D-01 0.561D-01-0.802D-01-0.193D+00
 Coeff-Com:  0.197D+00 0.986D+00
 Coeff:      0.191D-04 0.209D-04-0.273D-04-0.453D-04 0.616D-04 0.433D-04
 Coeff:     -0.651D-04-0.296D-02-0.210D-02 0.532D-02 0.404D-02 0.769D-03
 Coeff:     -0.217D-01-0.385D-01 0.888D-01 0.561D-01-0.802D-01-0.193D+00
 Coeff:      0.197D+00 0.986D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=6.73D-09 MaxDP=1.16D-06 DE=-1.49D-10 OVMax= 3.60D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.14D-09    CP:  1.00D+00  1.58D+00  1.25D+00  1.19D+00
 E= -2900.40246804465     Delta-E=        0.000000000131 Rises=F Damp=F
 DIIS: error= 4.35D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40246804478     IErMin=20 ErrMin= 4.35D-09
 ErrMax= 4.35D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 1.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.487D-04 0.845D-04-0.474D-04 0.182D-04-0.509D-04 0.350D-03
 Coeff-Com:  0.257D-03-0.796D-03-0.102D-02 0.112D-02 0.402D-02 0.234D-02
 Coeff-Com: -0.188D-01-0.231D-01 0.418D-01 0.374D-01-0.743D-01-0.180D+00
 Coeff-Com:  0.176D+00 0.103D+01
 Coeff:     -0.487D-04 0.845D-04-0.474D-04 0.182D-04-0.509D-04 0.350D-03
 Coeff:      0.257D-03-0.796D-03-0.102D-02 0.112D-02 0.402D-02 0.234D-02
 Coeff:     -0.188D-01-0.231D-01 0.418D-01 0.374D-01-0.743D-01-0.180D+00
 Coeff:      0.176D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.73D-09 MaxDP=7.34D-07 DE= 1.31D-10 OVMax= 2.18D-07

 Error on total polarization charges =  0.01379
 SCF Done:  E(UBHandHLYP) =  -2900.40246804     A.U. after   25 cycles
            NFock= 25  Conv=0.37D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890756678374D+03 PE=-1.078409319307D+04 EE= 3.034632165967D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 10:57:06 2021, MaxMem=  4294967296 cpu:      5428.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.14950235D+03


 **** Warning!!: The largest beta MO coefficient is  0.14906548D+03

 Leave Link  801 at Wed May 26 10:57:06 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 10:57:07 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 10:57:07 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 11:04:25 2021, MaxMem=  4294967296 cpu:      6962.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.24D+02 1.79D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.16D+01 4.27D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.51D-01 8.65D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 3.04D-03 3.64D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 3.02D-05 6.91D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.56D-07 3.10D-05.
     98 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.15D-09 2.54D-06.
     37 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.51D-11 2.11D-07.
      4 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.17D-13 1.63D-08.
      2 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.53D-15 2.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   753 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.31 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 11:36:46 2021, MaxMem=  4294967296 cpu:     31022.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Wed May 26 11:36:59 2021, MaxMem=  4294967296 cpu:       206.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 11:36:59 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 11:42:18 2021, MaxMem=  4294967296 cpu:      5104.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.03627197D+00-6.38401343D+00 5.34472969D-01
 Polarizability= 1.88457290D+02 1.44721442D+00 1.69648491D+02
                 1.07376094D+01 3.15111179D+00 1.64830669D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000022343    0.000095229    0.000130772
      2        6          -0.000076835    0.000165567   -0.000061271
      3        6           0.000176077    0.000017509   -0.000144381
      4        1          -0.000059957   -0.000052303    0.000030646
      5        1          -0.000241278   -0.000234619    0.000121506
      6        1           0.000103529    0.000004074    0.000002200
      7        7          -0.000359586    0.000135167   -0.000040112
      8        1           0.000165986   -0.000165816    0.000117096
      9        1          -0.000089914   -0.000243063    0.000050479
     10        1          -0.000114917    0.000050256    0.000010688
     11        8          -0.000061590   -0.000084808    0.000007668
     12        1           0.000095722    0.000336304    0.000031516
     13        8           0.000005743    0.000013717    0.000041460
     14       29          -0.000006818   -0.000104554    0.000022680
     15       17           0.000078462   -0.000016392   -0.000081935
     16        6           0.001451313   -0.000353745    0.000283145
     17        6           0.000062944   -0.000008107    0.000007061
     18        6           0.000024172   -0.000037914   -0.000047608
     19        1           0.000061569   -0.000047307   -0.000060833
     20        1           0.000013833   -0.000023592   -0.000055054
     21        1          -0.000011457    0.000002559   -0.000015610
     22        7           0.000744305   -0.000228684    0.000156055
     23        1           0.000042678   -0.000028613    0.000017220
     24        1          -0.000081203    0.000006606    0.000019194
     25        1          -0.000216819    0.000115268    0.000105137
     26        8           0.000105051   -0.000046663   -0.000061063
     27        1          -0.000005949   -0.000056692    0.000022179
     28        8          -0.001403101    0.000641410   -0.000377323
     29        8           0.000072869    0.000084090   -0.000019956
     30        8          -0.000436065    0.000273098   -0.000066167
     31        1          -0.000012559   -0.000033096   -0.000071121
     32        1          -0.000027892   -0.000021726    0.000002544
     33        1           0.000084203   -0.000115158   -0.000121973
     34        1          -0.000104858   -0.000038001    0.000045160
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001451313 RMS     0.000255420
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 11:42:18 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001568411 RMS     0.000189691
 Search for a local minimum.
 Step number   2 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18969D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.53D-04 DEPred=-5.94D-04 R= 5.94D-01
 TightC=F SS=  1.41D+00  RLast= 7.55D-01 DXNew= 5.0454D-01 2.2637D+00
 Trust test= 5.94D-01 RLast= 7.55D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00350  -0.00037  -0.00022   0.00016   0.00058
     Eigenvalues ---    0.00125   0.00163   0.00202   0.00244   0.00272
     Eigenvalues ---    0.00288   0.00447   0.00590   0.00649   0.00796
     Eigenvalues ---    0.00852   0.00933   0.01030   0.01191   0.01243
     Eigenvalues ---    0.01312   0.01709   0.01885   0.02216   0.02434
     Eigenvalues ---    0.02647   0.02893   0.03047   0.03224   0.03600
     Eigenvalues ---    0.03790   0.03937   0.04008   0.04157   0.04466
     Eigenvalues ---    0.04697   0.04761   0.04826   0.04885   0.04913
     Eigenvalues ---    0.05032   0.05528   0.05809   0.05968   0.06147
     Eigenvalues ---    0.06784   0.06816   0.06992   0.08555   0.09867
     Eigenvalues ---    0.10473   0.12748   0.13320   0.13461   0.14053
     Eigenvalues ---    0.14909   0.15349   0.15813   0.16235   0.16596
     Eigenvalues ---    0.17493   0.17587   0.19834   0.20547   0.24010
     Eigenvalues ---    0.24177   0.25919   0.29524   0.30082   0.31162
     Eigenvalues ---    0.33629   0.34133   0.35525   0.35828   0.35963
     Eigenvalues ---    0.36086   0.36249   0.36256   0.36624   0.36891
     Eigenvalues ---    0.37268   0.42894   0.47150   0.47704   0.48231
     Eigenvalues ---    0.48525   0.50515   0.55060   0.55242   0.56032
     Eigenvalues ---    0.57042   0.57718   0.58249   0.58688   0.81335
     Eigenvalues ---    0.91297
 Eigenvalue     1 is  -3.50D-03 should be greater than     0.000000 Eigenvector:
                          A33       D3        D1        D6        D4
   1                   -0.23728   0.23519   0.23278   0.22547   0.22306
                          D2        D5        D10       R13       D9
   1                    0.22171   0.21200  -0.20140   0.19994  -0.19139
 Eigenvalue     2 is  -3.74D-04 should be greater than     0.000000 Eigenvector:
                          D77       D54       D55       D41       D53
   1                   -0.96167  -0.09469  -0.08851  -0.07081  -0.06863
                          D43       D42       A33       D70       D73
   1                   -0.06546  -0.05909  -0.05839  -0.04293  -0.04288
 Eigenvalue     3 is  -2.23D-04 should be greater than     0.000000 Eigenvector:
                          D75       D72       D69       D66       D76
   1                    0.33296   0.32716   0.32217   0.32051   0.30513
                          D73       D70       D67       A58       A59
   1                    0.29932   0.29433   0.29268  -0.25868   0.21114
 RFO step:  Lambda=-3.50207052D-03 EMin=-3.49990389D-03
 I=     1 Eig=   -3.50D-03 Dot1= -5.15D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -3.74D-04 Dot1=  3.53D-05
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -2.23D-04 Dot1=  3.72D-06
 I=     3 Stepn=  1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  9.05D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -7.20D-05.
 Quintic linear search produced a step of -0.00608.
 Iteration  1 RMS(Cart)=  0.14237133 RMS(Int)=  0.00646625
 Iteration  2 RMS(Cart)=  0.01225821 RMS(Int)=  0.00059933
 Iteration  3 RMS(Cart)=  0.00016419 RMS(Int)=  0.00058189
 Iteration  4 RMS(Cart)=  0.00000010 RMS(Int)=  0.00058189
 ITry= 1 IFail=0 DXMaxC= 7.68D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86267   0.00037   0.00000  -0.00455  -0.00442   2.85825
    R2        2.46239   0.00009   0.00000   0.00339   0.00339   2.46577
    R3        2.30381  -0.00006   0.00000  -0.00048  -0.00053   2.30328
    R4        2.87982   0.00015   0.00000   0.00300   0.00300   2.88282
    R5        2.77316  -0.00014   0.00000  -0.00152  -0.00130   2.77185
    R6        2.05738  -0.00002   0.00000   0.00046   0.00046   2.05784
    R7        2.04898   0.00005   0.00000  -0.00064  -0.00064   2.04834
    R8        2.05244  -0.00003   0.00000  -0.00502  -0.00502   2.04742
    R9        2.05185  -0.00006   0.00000  -0.00042  -0.00042   2.05143
   R10        1.90589   0.00014   0.00000   0.00004   0.00004   1.90593
   R11        1.91263  -0.00005   0.00000   0.00002   0.00031   1.91294
   R12        3.91222   0.00037   0.00001  -0.00498  -0.00538   3.90684
   R13        4.68716  -0.00016  -0.00061  -0.13431  -0.13450   4.55266
   R14        1.81331  -0.00025   0.00000   0.00269   0.00269   1.81600
   R15        3.84601  -0.00010  -0.00001   0.01874   0.01861   3.86462
   R16        4.34932  -0.00003  -0.00001  -0.00367  -0.00367   4.34565
   R17        3.86816   0.00060   0.00001   0.00647   0.00649   3.87465
   R18        4.50622   0.00011   0.00019   0.02399   0.02387   4.53009
   R19        4.40318   0.00004   0.00005  -0.02842  -0.02837   4.37480
   R20        2.86060   0.00013   0.00001   0.00050   0.00051   2.86111
   R21        2.48423   0.00010   0.00005  -0.00067  -0.00062   2.48360
   R22        2.28419   0.00157   0.00020   0.00049   0.00069   2.28488
   R23        2.87705   0.00012   0.00000   0.00043   0.00043   2.87748
   R24        2.78342   0.00050   0.00000   0.00086   0.00086   2.78428
   R25        2.05498   0.00001   0.00000  -0.00005  -0.00005   2.05493
   R26        2.05334   0.00002   0.00000   0.00010   0.00010   2.05344
   R27        2.05022  -0.00005   0.00000  -0.00012  -0.00012   2.05010
   R28        2.04693   0.00001   0.00000   0.00002   0.00002   2.04695
   R29        1.91117   0.00001   0.00000  -0.00054  -0.00054   1.91063
   R30        1.90879   0.00004   0.00000  -0.00022  -0.00022   1.90857
   R31        1.81876  -0.00003   0.00000   0.00006   0.00006   1.81882
   R32        1.80419  -0.00002   0.00000   0.00008   0.00008   1.80427
   R33        1.81801   0.00009   0.00000   0.00006   0.00006   1.81806
   R34        1.80835  -0.00002   0.00000  -0.00016  -0.00017   1.80819
   R35        1.80804   0.00002   0.00000   0.00011   0.00011   1.80815
    A1        2.09778   0.00052   0.00000  -0.00988  -0.00892   2.08886
    A2        2.11428  -0.00011   0.00000   0.00706   0.00513   2.11941
    A3        2.07062  -0.00041   0.00000   0.00268   0.00365   2.07427
    A4        1.99545   0.00031   0.00000  -0.01214  -0.01159   1.98386
    A5        1.86202  -0.00005   0.00000   0.01409   0.01287   1.87489
    A6        1.83033   0.00001   0.00000  -0.00349  -0.00338   1.82695
    A7        1.98274  -0.00035  -0.00001  -0.00728  -0.00653   1.97621
    A8        1.90970   0.00010   0.00000   0.00652   0.00627   1.91597
    A9        1.87387   0.00000   0.00000   0.00340   0.00335   1.87722
   A10        1.90026   0.00002   0.00000   0.00376   0.00374   1.90400
   A11        1.95410   0.00056   0.00001   0.00332   0.00329   1.95739
   A12        1.94608  -0.00023  -0.00001  -0.00612  -0.00614   1.93994
   A13        1.86308  -0.00021   0.00000   0.01062   0.01057   1.87365
   A14        1.89745  -0.00001   0.00000   0.00333   0.00334   1.90079
   A15        1.90027  -0.00014   0.00000  -0.01405  -0.01409   1.88618
   A16        1.90599   0.00002   0.00000  -0.00402  -0.00400   1.90200
   A17        1.92565  -0.00012   0.00000   0.00451   0.00581   1.93146
   A18        1.93477   0.00005   0.00002   0.00799   0.00635   1.94111
   A19        1.86497  -0.00003   0.00001  -0.00467  -0.00488   1.86009
   A20        1.99405  -0.00002   0.00003   0.01632   0.01694   2.01099
   A21        1.83574   0.00009  -0.00006  -0.02113  -0.02116   1.81457
   A22        1.90015  -0.00005   0.00016   0.04215   0.04185   1.94200
   A23        1.98419   0.00039   0.00000   0.00609   0.00609   1.99028
   A24        2.01624   0.00019   0.00002  -0.01106  -0.01339   2.00285
   A25        1.37778  -0.00009   0.00000   0.00119   0.00163   1.37941
   A26        1.68694   0.00031   0.00002   0.00163   0.00272   1.68966
   A27        1.45183  -0.00018  -0.00015  -0.02486  -0.02507   1.42675
   A28        1.61093  -0.00009   0.00000   0.00966   0.01169   1.62262
   A29        1.60006  -0.00026  -0.00010   0.05251   0.05159   1.65164
   A30        1.61062  -0.00013  -0.00002  -0.00091   0.00135   1.61197
   A31        1.66414   0.00010   0.00007  -0.03884  -0.03850   1.62564
   A32        1.68088   0.00032   0.00000   0.03817   0.03862   1.71950
   A33        1.76753  -0.00021   0.00014   0.10869   0.10853   1.87605
   A34        1.97361  -0.00021  -0.00001   0.00008   0.00008   1.97368
   A35        2.16074   0.00029  -0.00001   0.00078   0.00078   2.16152
   A36        2.14814  -0.00008   0.00001  -0.00089  -0.00087   2.14727
   A37        1.97975  -0.00026   0.00000  -0.00356  -0.00356   1.97620
   A38        1.90175   0.00036   0.00000   0.00150   0.00149   1.90325
   A39        1.82784  -0.00009   0.00000   0.00018   0.00018   1.82802
   A40        1.96955   0.00002   0.00000   0.00130   0.00130   1.97085
   A41        1.91049   0.00006   0.00000   0.00047   0.00046   1.91095
   A42        1.86577  -0.00009   0.00000   0.00022   0.00023   1.86599
   A43        1.93897   0.00011   0.00000  -0.00055  -0.00055   1.93842
   A44        1.90848   0.00006   0.00000   0.00129   0.00129   1.90977
   A45        1.93086  -0.00008   0.00000  -0.00059  -0.00059   1.93026
   A46        1.89609  -0.00004   0.00000   0.00022   0.00022   1.89631
   A47        1.89522  -0.00005   0.00000  -0.00048  -0.00048   1.89473
   A48        1.89332  -0.00001   0.00000   0.00014   0.00014   1.89345
   A49        1.98921   0.00032   0.00001  -0.01054  -0.01039   1.97882
   A50        1.93620  -0.00026   0.00000   0.00252   0.00234   1.93854
   A51        1.88897  -0.00011  -0.00003   0.00865   0.00859   1.89756
   A52        1.91027   0.00006   0.00000  -0.00153  -0.00153   1.90874
   A53        1.89015  -0.00010   0.00001   0.00117   0.00125   1.89139
   A54        1.84255   0.00007   0.00001   0.00070   0.00066   1.84321
   A55        1.91752  -0.00002   0.00000  -0.00004  -0.00004   1.91749
   A56        1.84432   0.00007   0.00001  -0.00146  -0.00145   1.84286
   A57        1.09383   0.00012   0.00004   0.00643   0.00596   1.09978
   A58        2.39510  -0.00005   0.00012  -0.02372  -0.02411   2.37099
   A59        1.95684  -0.00007  -0.00015   0.02725   0.02805   1.98490
   A60        1.95322   0.00003   0.00007  -0.00754  -0.00747   1.94576
   A61        2.13369  -0.00017  -0.00005  -0.01252  -0.01251   2.12118
   A62        1.84572   0.00009   0.00000   0.00093   0.00071   1.84643
   A63        2.98871  -0.00017   0.00001   0.01085   0.01332   3.00203
   A64        3.06472   0.00022   0.00003   0.00283   0.00435   3.06907
   A65        3.16027   0.00003  -0.00004   0.02134   0.02130   3.18157
   A66        3.10918  -0.00004  -0.00007  -0.07215  -0.07139   3.03779
   A67        2.99057  -0.00006   0.00009  -0.09465  -0.09429   2.89628
   A68        3.16763   0.00011   0.00007  -0.02875  -0.02868   3.13895
    D1       -0.71713  -0.00024   0.00005  -0.13379  -0.13377  -0.85090
    D2       -2.92428   0.00004   0.00006  -0.12674  -0.12707  -3.05136
    D3        1.37445   0.00006   0.00006  -0.13496  -0.13479   1.23966
    D4        2.45933  -0.00029   0.00005  -0.12914  -0.12936   2.32997
    D5        0.25218  -0.00001   0.00006  -0.12209  -0.12267   0.12952
    D6       -1.73227   0.00001   0.00006  -0.13031  -0.13038  -1.86265
    D7        0.03797  -0.00009   0.00000  -0.05870  -0.05879  -0.02082
    D8       -3.13763  -0.00004   0.00000  -0.06314  -0.06305   3.08250
    D9        0.09175   0.00005  -0.00013   0.11019   0.11009   0.20185
   D10       -3.01550  -0.00002  -0.00012   0.11501   0.11471  -2.90079
   D11       -3.09708   0.00020  -0.00001  -0.04604  -0.04576   3.14034
   D12        1.13029   0.00011  -0.00002  -0.06352  -0.06327   1.06702
   D13       -1.00363   0.00006  -0.00002  -0.04325  -0.04301  -1.04663
   D14       -0.95413   0.00009  -0.00002  -0.04263  -0.04288  -0.99701
   D15       -3.00995   0.00000  -0.00002  -0.06011  -0.06039  -3.07034
   D16        1.13933  -0.00005  -0.00002  -0.03984  -0.04013   1.09920
   D17        1.13954  -0.00007  -0.00002  -0.03848  -0.03851   1.10103
   D18       -0.91628  -0.00016  -0.00003  -0.05596  -0.05601  -0.97229
   D19       -3.05019  -0.00022  -0.00003  -0.03569  -0.03575  -3.08594
   D20       -2.66487  -0.00003  -0.00002   0.04571   0.04620  -2.61867
   D21        1.57345   0.00007  -0.00003   0.05115   0.05115   1.62460
   D22       -0.45292   0.00000   0.00003   0.06954   0.06980  -0.38312
   D23        1.40358  -0.00015  -0.00002   0.05572   0.05595   1.45953
   D24       -0.64129  -0.00005  -0.00003   0.06116   0.06090  -0.58039
   D25       -2.66766  -0.00012   0.00003   0.07955   0.07955  -2.58810
   D26       -0.71029  -0.00005  -0.00002   0.04971   0.04984  -0.66045
   D27       -2.75515   0.00005  -0.00003   0.05516   0.05479  -2.70036
   D28        1.50166  -0.00002   0.00004   0.07355   0.07344   1.57511
   D29       -2.03760   0.00007   0.00015  -0.03809  -0.03726  -2.07486
   D30        2.17548   0.00014   0.00014  -0.03300  -0.03277   2.14272
   D31        0.04976   0.00012   0.00013  -0.03850  -0.03900   0.01076
   D32        0.40775   0.00003  -0.00007  -0.02127  -0.02115   0.38661
   D33       -2.58282   0.00009  -0.00016   0.07338   0.07314  -2.50968
   D34        2.03196  -0.00018  -0.00014   0.03753   0.03690   2.06886
   D35        2.57015   0.00009  -0.00003  -0.00783  -0.00814   2.56202
   D36       -0.42042   0.00015  -0.00012   0.08683   0.08616  -0.33427
   D37       -2.08882  -0.00013  -0.00010   0.05098   0.04991  -2.03891
   D38       -1.67353   0.00010  -0.00004  -0.01840  -0.01891  -1.69244
   D39        1.61908   0.00016  -0.00013   0.07625   0.07539   1.69446
   D40       -0.04933  -0.00012  -0.00011   0.04040   0.03914  -0.01019
   D41       -0.43461  -0.00002  -0.00157   0.02999   0.02932  -0.40528
   D42        1.72917   0.00004  -0.00150   0.07158   0.07212   1.80129
   D43       -2.47800   0.00010  -0.00154   0.04038   0.03937  -2.43862
   D44       -0.04693  -0.00011  -0.00012   0.03650   0.03682  -0.01011
   D45        1.58385   0.00008  -0.00001   0.04239   0.04236   1.62621
   D46       -2.07151   0.00004  -0.00013   0.05979   0.06013  -2.01137
   D47       -0.28211  -0.00003   0.00011  -0.04721  -0.04703  -0.32913
   D48        2.89190   0.00002   0.00018   0.02494   0.02437   2.91627
   D49       -1.72585   0.00011   0.00024  -0.01137  -0.01096  -1.73682
   D50        1.65228   0.00016   0.00009  -0.01881  -0.01736   1.63492
   D51       -0.45747   0.00001   0.00005   0.01150   0.01283  -0.44464
   D52       -2.50568   0.00012   0.00008  -0.02258  -0.02178  -2.52746
   D53       -0.84149  -0.00004  -0.00152   0.04320   0.03995  -0.80154
   D54        2.15251  -0.00009  -0.00142  -0.04514  -0.04775   2.10477
   D55       -2.44546   0.00023  -0.00143  -0.00883  -0.01081  -2.45627
   D56        1.96444   0.00018  -0.00004   0.03665   0.03605   2.00049
   D57       -0.20111   0.00006  -0.00004   0.04472   0.04410  -0.15702
   D58       -2.21485   0.00018  -0.00003   0.03748   0.03698  -2.17787
   D59       -1.18628   0.00017  -0.00012  -0.02160  -0.02178  -1.20806
   D60        2.93135   0.00005  -0.00013  -0.01353  -0.01374   2.91762
   D61        0.91762   0.00017  -0.00012  -0.02077  -0.02086   0.89677
   D62       -2.85548   0.00006  -0.00019   0.01568   0.01494  -2.84054
   D63        1.26215  -0.00005  -0.00019   0.02376   0.02299   1.28514
   D64       -0.75158   0.00006  -0.00019   0.01652   0.01587  -0.73572
   D65        0.02186   0.00005   0.00005  -0.01721  -0.01720   0.00466
   D66       -2.30050   0.00010  -0.00006   0.00660   0.00706  -2.29344
   D67        1.76864   0.00011  -0.00010   0.02561   0.02584   1.79448
   D68        1.39459  -0.00001   0.00006  -0.02406  -0.02518   1.36941
   D69       -0.92776   0.00004  -0.00005  -0.00025  -0.00093  -0.92869
   D70        3.14138   0.00004  -0.00009   0.01877   0.01786  -3.12395
   D71        3.00846  -0.00012   0.00006  -0.01066  -0.01173   2.99673
   D72        0.68610  -0.00007  -0.00005   0.01315   0.01253   0.69863
   D73       -1.52794  -0.00006  -0.00009   0.03217   0.03131  -1.49663
   D74       -1.65333  -0.00021   0.00004  -0.01227  -0.01240  -1.66573
   D75        2.30750  -0.00016  -0.00007   0.01154   0.01186   2.31936
   D76        0.09345  -0.00016  -0.00011   0.03056   0.03064   0.12410
   D77        1.95630  -0.00010   0.00251  -0.21928  -0.21677   1.73953
   D78       -0.73988   0.00015   0.00009  -0.00886  -0.00878  -0.74865
   D79       -2.94963   0.00003   0.00009  -0.00911  -0.00902  -2.95865
   D80        1.34233   0.00001   0.00009  -0.01012  -0.01003   1.33230
   D81        2.44064   0.00020   0.00009  -0.00833  -0.00824   2.43240
   D82        0.23089   0.00008   0.00009  -0.00858  -0.00849   0.22240
   D83       -1.76034   0.00007   0.00009  -0.00959  -0.00949  -1.76983
   D84       -3.08265  -0.00001   0.00002   0.00218   0.00220  -3.08045
   D85        0.02034  -0.00005   0.00001   0.00170   0.00171   0.02205
   D86       -1.07102  -0.00014   0.00002   0.00110   0.00112  -1.06990
   D87        3.11950  -0.00020   0.00002   0.00034   0.00036   3.11986
   D88        1.03530  -0.00018   0.00002  -0.00027  -0.00025   1.03505
   D89        1.10252   0.00016   0.00002   0.00132   0.00133   1.10385
   D90       -0.99015   0.00010   0.00002   0.00055   0.00057  -0.98958
   D91       -3.07435   0.00012   0.00002  -0.00006  -0.00004  -3.07438
   D92       -3.10525   0.00010   0.00002   0.00274   0.00276  -3.10249
   D93        1.08526   0.00004   0.00002   0.00198   0.00200   1.08727
   D94       -0.99893   0.00006   0.00002   0.00137   0.00139  -0.99754
   D95       -0.60862   0.00012   0.00004   0.01268   0.01277  -0.59586
   D96        1.57083   0.00005   0.00005   0.00701   0.00705   1.57787
   D97       -2.71186   0.00012   0.00006   0.00766   0.00770  -2.70417
   D98       -2.82421   0.00016   0.00004   0.01522   0.01530  -2.80891
   D99       -0.64476   0.00010   0.00005   0.00955   0.00958  -0.63518
   D100       1.35574   0.00017   0.00006   0.01021   0.01023   1.36597
   D101       1.35775   0.00014   0.00004   0.01371   0.01379   1.37155
   D102      -2.74598   0.00008   0.00004   0.00804   0.00807  -2.73791
   D103      -0.74549   0.00014   0.00006   0.00870   0.00872  -0.73676
         Item               Value     Threshold  Converged?
 Maximum Force            0.001568     0.000450     NO 
 RMS     Force            0.000190     0.000300     YES
 Maximum Displacement     0.767553     0.001800     NO 
 RMS     Displacement     0.142847     0.001200     NO 
 Predicted change in Energy=-5.718151D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 11:42:18 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.363568    0.466869   -0.865179
      2          6           0       -2.330507   -1.042192   -0.961901
      3          6           0       -3.710950   -1.689486   -0.910797
      4          1           0       -3.601155   -2.765167   -0.986756
      5          1           0       -4.342387   -1.370380   -1.731360
      6          1           0       -4.220497   -1.452616    0.018030
      7          7           0       -1.423999   -1.529525    0.083209
      8          1           0       -1.862978   -1.246826   -1.923869
      9          1           0       -0.997146   -2.388887   -0.227456
     10          1           0       -1.937671   -1.750775    0.926955
     11          8           0       -3.179627    1.145283   -1.624382
     12          1           0       -3.702231    0.602231   -2.220602
     13          8           0       -1.613479    1.072596   -0.119494
     14         29           0       -0.103029   -0.053669    0.675730
     15         17           0        1.039143    1.794291    1.429870
     16          6           0        2.058329   -0.603222   -1.297242
     17          6           0        2.624496   -1.019846    0.043720
     18          6           0        3.601961   -2.183428   -0.052448
     19          1           0        3.116752   -3.068907   -0.454028
     20          1           0        3.984766   -2.415597    0.935729
     21          1           0        4.437179   -1.927511   -0.692945
     22          7           0        1.512910   -1.279676    0.975229
     23          1           0        3.144904   -0.138196    0.410261
     24          1           0        1.246494   -2.253203    0.915972
     25          1           0        1.850086   -1.147115    1.917984
     26          8           0        2.963882   -0.563077   -2.248903
     27          1           0        2.566966   -0.241608   -3.064673
     28          8           0        0.902442   -0.295604   -1.473988
     29          8           0        1.113132    4.004558   -0.987815
     30          8           0       -1.202723   -0.395514    2.778220
     31          1           0        0.422455    4.632321   -0.786624
     32          1           0       -1.472553    0.433992    3.171513
     33          1           0       -0.791598   -0.896062    3.482462
     34          1           0        1.071594    3.342369   -0.291128
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512519   0.000000
     3  C    2.543106   1.525524   0.000000
     4  H    3.463013   2.140983   1.083935   0.000000
     5  H    2.835750   2.178861   1.083451   1.746222   0.000000
     6  H    2.812946   2.168127   1.085571   1.765211   1.755558
     7  N    2.401628   1.466801   2.498755   2.722434   3.440199
     8  H    2.075612   1.088963   2.153431   2.490944   2.489939
     9  H    3.229419   2.032449   2.884588   2.738428   3.806536
    10  H    2.882894   2.055282   2.554526   2.731018   3.604718
    11  O    1.304832   2.438223   2.971098   3.984454   2.773448
    12  H    1.909846   2.483965   2.639627   3.587752   2.130810
    13  O    1.218846   2.386652   3.557336   4.408109   4.001647
    14  Cu   2.784852   2.936098   4.267325   4.727893   5.049749
    15  Cl   4.313670   5.012060   6.338676   6.939821   6.997813
    16  C    4.570005   4.423463   5.883357   6.066314   6.461126
    17  C    5.283673   5.056067   6.441847   6.547271   7.198002
    18  C    6.578157   6.109313   7.379662   7.286717   8.160420
    19  H    6.534881   5.834221   6.980613   6.745839   7.755986
    20  H    7.200919   6.735719   7.947385   7.833540   8.806095
    21  H    7.211996   6.830643   8.154515   8.087200   8.858299
    22  N    4.632991   4.310536   5.568999   5.675362   6.451228
    23  H    5.686486   5.716657   7.152233   7.373056   7.884437
    24  H    4.858378   4.217569   5.313295   5.232798   6.246865
    25  H    5.301493   5.077608   6.262690   6.385267   7.191264
    26  O    5.599751   5.469595   6.900196   7.038603   7.368931
    27  H    5.445171   5.389603   6.793214   6.980817   7.126781
    28  O    3.408642   3.357318   4.852162   5.159315   5.360001
    29  O    4.961626   6.109747   7.463233   8.249466   7.694511
    30  O    3.919901   3.959621   4.644826   5.053987   5.580696
    31  H    5.011895   6.309487   7.554185   8.423321   7.721960
    32  H    4.133990   4.472171   5.117111   5.661869   5.960693
    33  H    4.819819   4.705524   5.334122   5.600095   6.325900
    34  H    4.516456   5.590045   6.969668   7.721429   7.320891
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.798314   0.000000
     8  H    3.061245   2.073882   0.000000
     9  H    3.365540   1.008574   2.220763   0.000000
    10  H    2.475144   1.012283   2.895987   1.620012   0.000000
    11  O    3.244997   3.626664   2.746896   4.382349   4.054494
    12  H    3.082607   3.878437   2.624864   4.498545   4.307832
    13  O    3.632100   2.616873   2.949192   3.517583   3.028461
    14  Cu   4.398087   2.067413   3.358416   2.658653   2.511812
    15  Cl   6.340309   4.350669   5.377570   4.938845   4.656376
    16  C    6.471094   3.858794   4.022876   3.697157   4.715076
    17  C    6.858708   4.080642   4.905134   3.881250   4.704012
    18  C    7.856838   5.070135   5.851923   4.607020   5.642158
    19  H    7.527979   4.824598   5.502556   4.175874   5.402942
    20  H    8.312391   5.546770   6.613579   5.115971   5.959641
    21  H    8.699791   5.925725   6.455267   5.473704   6.579819
    22  N    5.815332   3.079539   4.449996   2.996195   3.482926
    23  H    7.492041   4.787237   5.635256   4.756982   5.357234
    24  H    5.597787   2.889418   4.329700   2.521856   3.223579
    25  H    6.368291   3.772568   5.343839   3.775135   3.961521
    26  O    7.585879   5.062240   4.885870   4.807242   5.960027
    27  H    7.552433   5.243634   4.683620   5.036219   6.205033
    28  O    5.459790   3.059372   2.958845   3.089355   3.993532
    29  O    7.696757   6.181440   6.108229   6.775513   6.789522
    30  O    4.224107   2.932240   4.823932   3.612463   2.409163
    31  H    7.696164   6.491098   6.409438   7.185076   7.017868
    32  H    4.588566   3.659969   5.379637   4.443832   3.166636
    33  H    4.906056   3.515127   5.522617   4.004281   2.928247
    34  H    7.147984   5.486662   5.686674   6.093524   6.039827
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960988   0.000000
    13  O    2.173198   2.999797   0.000000
    14  Cu   4.024109   4.666176   2.045070   0.000000
    15  Cl   5.248590   6.101441   3.155595   2.299617   0.000000
    16  C    5.531769   5.957328   4.204477   2.977598   3.771465
    17  C    6.415465   6.912724   4.729205   2.961811   3.514843
    18  C    7.716297   8.112461   6.148740   4.335097   4.958583
    19  H    7.666389   7.943335   6.295955   4.553570   5.613931
    20  H    8.400152   8.840794   6.679920   4.728252   5.161785
    21  H    8.265916   8.659291   6.777902   5.098827   5.468528
    22  N    5.887130   6.399422   4.062746   2.050378   3.143314
    23  H    6.766594   7.372445   4.938509   3.259860   3.034525
    24  H    6.131366   6.517782   4.506947   2.591694   4.085253
    25  H    6.565170   7.142572   4.590721   2.559976   3.089944
    26  O    6.407123   6.767260   5.306792   4.268362   4.774429
    27  H    6.084508   6.381799   5.279899   4.599435   5.165273
    28  O    4.331520   4.750427   3.168041   2.385538   3.580327
    29  O    5.196966   6.023564   4.096925   4.551443   3.276577
    30  O    5.066075   5.677258   3.274266   2.397218   3.411636
    31  H    5.082940   5.942303   4.154725   4.936913   3.653432
    32  H    5.140102   5.837352   3.355354   2.888312   3.345497
    33  H    5.995801   6.575835   4.186310   3.010233   3.847434
    34  H    4.967659   5.832721   3.520077   3.721239   2.315045
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514034   0.000000
    18  C    2.535620   1.522698   0.000000
    19  H    2.812628   2.165345   1.086631   0.000000
    20  H    3.461506   2.143394   1.084867   1.763997   0.000000
    21  H    2.788879   2.156931   1.083198   1.761644   1.759399
    22  N    2.432940   1.473379   2.497404   2.795789   2.720652
    23  H    2.076647   1.087421   2.146153   3.055626   2.483554
    24  H    2.877470   2.044721   2.547731   2.457670   2.743154
    25  H    3.267547   2.031938   2.832951   3.305173   2.670342
    26  O    1.314266   2.362190   2.803052   3.086119   3.823077
    27  H    1.874376   3.204851   3.730332   3.887332   4.768606
    28  O    1.209108   2.406955   3.587765   3.692519   4.449924
    29  O    4.713892   5.347235   6.735010   7.371115   7.291413
    30  O    5.223696   4.744986   5.856135   6.020991   5.863919
    31  H    5.508877   6.122536   7.556634   8.165707   8.082679
    32  H    5.789016   5.355609   6.557096   6.817373   6.549902
    33  H    5.572558   4.848707   5.784138   5.957550   5.622142
    34  H    4.189701   4.642472   6.082282   6.731542   6.568555
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428388   0.000000
    23  H    2.467526   2.070162   0.000000
    24  H    3.588197   1.011061   2.886687   0.000000
    25  H    3.757527   1.009973   2.228834   1.609901   0.000000
    26  O    2.540333   3.607473   2.698971   3.977736   4.352538
    27  H    3.459055   4.302258   3.524184   4.651418   5.114756
    28  O    3.970833   2.709194   2.933225   3.108452   3.623337
    29  O    6.806298   5.651238   4.821320   6.542306   5.960412
    30  O    6.797389   3.377452   4.957349   3.594112   3.259533
    31  H    7.691436   6.264577   5.621574   7.140610   6.538724
    32  H    7.445513   4.083296   5.410437   4.438659   3.887308
    33  H    6.770377   3.426971   5.050627   3.547184   3.080440
    34  H    6.265800   4.812662   4.111556   5.726963   5.063763
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962478   0.000000
    28  O    2.218461   2.303005   0.000000
    29  O    5.087132   4.945392   4.332684   0.000000
    30  O    6.531512   6.955116   4.745838   6.237535   0.000000
    31  H    5.965674   5.791686   4.998730   0.954777   6.374045
    32  H    7.075098   7.460842   5.268168   6.060918   0.956852
    33  H    6.860251   7.387370   5.272259   6.901265   0.956833
    34  H    4.760897   4.772167   3.829179   0.962078   5.344641
                   31         32         33         34
    31  H    0.000000
    32  H    6.073210   0.000000
    33  H    7.089573   1.526248   0.000000
    34  H    1.526720   5.188567   5.972919   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.04D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.443402    0.360073   -0.766652
      2          6           0       -2.362244   -1.149869   -0.801360
      3          6           0       -3.716445   -1.839175   -0.666373
      4          1           0       -3.572765   -2.912965   -0.701668
      5          1           0       -4.390624   -1.576689   -1.472878
      6          1           0       -4.196519   -1.579160    0.271915
      7          7           0       -1.398653   -1.561620    0.225020
      8          1           0       -1.926558   -1.380503   -1.772353
      9          1           0       -0.955137   -2.419185   -0.066695
     10          1           0       -1.870447   -1.762865    1.097733
     11          8           0       -3.311886    0.977949   -1.519348
     12          1           0       -3.838762    0.392810   -2.070267
     13          8           0       -1.685573    1.021703   -0.078521
     14         29           0       -0.106798   -0.019083    0.700291
     15         17           0        1.000113    1.896149    1.328681
     16          6           0        1.992059   -0.582421   -1.335278
     17          6           0        2.625107   -0.921912   -0.002500
     18          6           0        3.637482   -2.055952   -0.090024
     19          1           0        3.167484   -2.973374   -0.433837
     20          1           0        4.067041   -2.232517    0.890404
     21          1           0        4.437262   -1.800779   -0.774536
     22          7           0        1.561046   -1.177451    0.984068
     23          1           0        3.128996   -0.008677    0.305044
     24          1           0        1.326181   -2.160827    0.976664
     25          1           0        1.930670   -0.993280    1.905754
     26          8           0        2.857140   -0.553857   -2.324275
     27          1           0        2.417267   -0.281130   -3.135752
     28          8           0        0.820149   -0.320726   -1.476994
     29          8           0        0.901736    4.001028   -1.180455
     30          8           0       -1.109605   -0.305486    2.858764
     31          1           0        0.198388    4.613965   -0.977458
     32          1           0       -1.392001    0.530977    3.227747
     33          1           0       -0.653806   -0.761388    3.565821
     34          1           0        0.910765    3.368583   -0.455524
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4243740      0.2902273      0.2646980
 Leave Link  202 at Wed May 26 11:42:18 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1956.0421665240 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2667
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     194
 GePol: Fraction of low-weight points (<1% of avg)   =       7.27%
 GePol: Cavity surface area                          =    355.319 Ang**2
 GePol: Cavity volume                                =    365.600 Ang**3
 Leave Link  301 at Wed May 26 11:42:18 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.71D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  7.98D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 11:42:19 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 11:42:19 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999374    0.005355    0.004347    0.034686 Ang=   4.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97989454994    
 Leave Link  401 at Wed May 26 11:42:23 2021, MaxMem=  4294967296 cpu:        54.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21338667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for    325.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.81D-15 for   2628   2467.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for    155.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.72D-11 for   2358   2326.
 E= -2900.34930296824    
 DIIS: error= 1.01D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.34930296824     IErMin= 1 ErrMin= 1.01D-02
 ErrMax= 1.01D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-01 BMatP= 5.24D-01
 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=3.41D-02 MaxDP=5.17D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.72D-02    CP:  1.25D+00
 E= -2898.23119000581     Delta-E=        2.118112962431 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.02D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.34930296824     IErMin= 1 ErrMin= 1.01D-02
 ErrMax= 6.02D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D+01 BMatP= 5.24D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D+00 0.280D-01
 Coeff:      0.972D+00 0.280D-01
 Gap=    -0.054 Goal=   None    Shift=    0.000
 Gap=     0.427 Goal=   None    Shift=    0.000
 RMSDP=9.21D-02 MaxDP=2.07D+01 DE= 2.12D+00 OVMax= 4.95D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.28D-03    CP:  1.00D+00 -1.14D-02
 E= -2900.39505631806     Delta-E=       -2.163866312250 Rises=F Damp=F
 DIIS: error= 3.49D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.39505631806     IErMin= 3 ErrMin= 3.49D-03
 ErrMax= 3.49D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.12D-02 BMatP= 5.24D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-02 0.439D-01 0.959D+00
 Coeff:     -0.285D-02 0.439D-01 0.959D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.72D-03 MaxDP=5.00D-01 DE=-2.16D+00 OVMax= 1.60D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.54D-03    CP:  9.79D-01  7.59D-03  7.47D-01
 E= -2900.40148128534     Delta-E=       -0.006424967283 Rises=F Damp=F
 DIIS: error= 4.82D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40148128534     IErMin= 4 ErrMin= 4.82D-04
 ErrMax= 4.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-03 BMatP= 5.12D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.757D-02 0.335D-02 0.130D+00 0.874D+00
 Coeff:     -0.757D-02 0.335D-02 0.130D+00 0.874D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=7.07D-04 MaxDP=1.41D-01 DE=-6.42D-03 OVMax= 6.92D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.80D-04    CP:  9.72D-01  4.23D-03  7.51D-01  9.79D-01
 E= -2900.40176371368     Delta-E=       -0.000282428338 Rises=F Damp=F
 DIIS: error= 2.87D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40176371368     IErMin= 5 ErrMin= 2.87D-04
 ErrMax= 2.87D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.66D-04 BMatP= 1.42D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.329D-02-0.130D-02 0.183D-01 0.341D+00 0.645D+00
 Coeff:     -0.329D-02-0.130D-02 0.183D-01 0.341D+00 0.645D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.22D-04 MaxDP=3.97D-02 DE=-2.82D-04 OVMax= 2.22D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.22D-04    CP:  9.74D-01  5.33D-03  7.49D-01  9.74D-01  8.83D-01
 E= -2900.40186793404     Delta-E=       -0.000104220362 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40186793404     IErMin= 6 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.99D-05 BMatP= 4.66D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-02-0.821D-03 0.864D-02 0.174D-01 0.226D+00 0.750D+00
 Coeff:     -0.118D-02-0.821D-03 0.864D-02 0.174D-01 0.226D+00 0.750D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.37D-05 MaxDP=8.59D-03 DE=-1.04D-04 OVMax= 1.30D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.11D-05    CP:  9.74D-01  5.61D-03  7.56D-01  9.53D-01  8.49D-01
                    CP:  9.16D-01
 E= -2900.40188878338     Delta-E=       -0.000020849336 Rises=F Damp=F
 DIIS: error= 4.44D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40188878338     IErMin= 7 ErrMin= 4.44D-05
 ErrMax= 4.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-05 BMatP= 7.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-04-0.776D-04 0.346D-02-0.678D-01-0.487D-01 0.303D+00
 Coeff-Com:  0.810D+00
 Coeff:     -0.515D-04-0.776D-04 0.346D-02-0.678D-01-0.487D-01 0.303D+00
 Coeff:      0.810D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.60D-05 MaxDP=5.59D-03 DE=-2.08D-05 OVMax= 1.01D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.84D-05    CP:  9.74D-01  5.62D-03  7.61D-01  9.38D-01  8.33D-01
                    CP:  8.93D-01  1.38D+00
 E= -2900.40189708687     Delta-E=       -0.000008303490 Rises=F Damp=F
 DIIS: error= 3.83D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40189708687     IErMin= 8 ErrMin= 3.83D-05
 ErrMax= 3.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-06 BMatP= 1.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03 0.260D-04-0.185D-02-0.981D-02-0.329D-01-0.401D-01
 Coeff-Com:  0.190D+00 0.894D+00
 Coeff:      0.114D-03 0.260D-04-0.185D-02-0.981D-02-0.329D-01-0.401D-01
 Coeff:      0.190D+00 0.894D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=2.29D-03 DE=-8.30D-06 OVMax= 9.54D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  9.74D-01  5.50D-03  7.61D-01  9.41D-01  8.25D-01
                    CP:  8.75D-01  1.45D+00  1.21D+00
 E= -2900.40190107805     Delta-E=       -0.000003991184 Rises=F Damp=F
 DIIS: error= 3.32D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40190107805     IErMin= 9 ErrMin= 3.32D-05
 ErrMax= 3.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-06 BMatP= 3.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.655D-04 0.541D-04-0.239D-03 0.912D-02-0.384D-02-0.858D-01
 Coeff-Com: -0.143D+00 0.287D+00 0.936D+00
 Coeff:      0.655D-04 0.541D-04-0.239D-03 0.912D-02-0.384D-02-0.858D-01
 Coeff:     -0.143D+00 0.287D+00 0.936D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=3.67D-03 DE=-3.99D-06 OVMax= 1.06D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.53D-06    CP:  9.74D-01  5.52D-03  7.61D-01  9.39D-01  8.21D-01
                    CP:  8.52D-01  1.60D+00  1.53D+00  1.55D+00
 E= -2900.40190455714     Delta-E=       -0.000003479088 Rises=F Damp=F
 DIIS: error= 2.84D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40190455714     IErMin=10 ErrMin= 2.84D-05
 ErrMax= 2.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-06 BMatP= 2.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.782D-04-0.342D-04 0.179D-02 0.676D-02 0.254D-01 0.301D-01
 Coeff-Com: -0.166D+00-0.725D+00 0.197D-01 0.181D+01
 Coeff:     -0.782D-04-0.342D-04 0.179D-02 0.676D-02 0.254D-01 0.301D-01
 Coeff:     -0.166D+00-0.725D+00 0.197D-01 0.181D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.59D-05 MaxDP=2.35D-03 DE=-3.48D-06 OVMax= 2.26D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.15D-06    CP:  9.74D-01  5.43D-03  7.62D-01  9.36D-01  8.03D-01
                    CP:  8.08D-01  1.77D+00  2.14D+00  2.93D+00  2.22D+00
 E= -2900.40191014195     Delta-E=       -0.000005584805 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40191014195     IErMin=11 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.21D-07 BMatP= 1.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.594D-04-0.441D-04-0.718D-03-0.485D-02 0.960D-02 0.793D-01
 Coeff-Com:  0.114D+00-0.364D+00-0.726D+00 0.125D+00 0.177D+01
 Coeff:     -0.594D-04-0.441D-04-0.718D-03-0.485D-02 0.960D-02 0.793D-01
 Coeff:      0.114D+00-0.364D+00-0.726D+00 0.125D+00 0.177D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.47D-05 MaxDP=5.89D-03 DE=-5.58D-06 OVMax= 2.84D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  9.74D-01  5.31D-03  7.62D-01  9.37D-01  7.89D-01
                    CP:  7.39D-01  1.90D+00  2.82D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00
 E= -2900.40191434300     Delta-E=       -0.000004201050 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40191434300     IErMin=12 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.97D-07 BMatP= 7.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.799D-05-0.263D-05-0.201D-02-0.419D-02-0.666D-02 0.252D-01
 Coeff-Com:  0.146D+00 0.193D+00-0.327D+00-0.903D+00 0.816D+00 0.106D+01
 Coeff:      0.799D-05-0.263D-05-0.201D-02-0.419D-02-0.666D-02 0.252D-01
 Coeff:      0.146D+00 0.193D+00-0.327D+00-0.903D+00 0.816D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=3.51D-03 DE=-4.20D-06 OVMax= 1.70D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.97D-06    CP:  9.74D-01  5.26D-03  7.62D-01  9.39D-01  7.81D-01
                    CP:  7.12D-01  1.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00
 E= -2900.40191540596     Delta-E=       -0.000001062962 Rises=F Damp=F
 DIIS: error= 4.28D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40191540596     IErMin=13 ErrMin= 4.28D-06
 ErrMax= 4.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.20D-08 BMatP= 2.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04 0.871D-05-0.976D-03-0.112D-02-0.491D-02-0.117D-02
 Coeff-Com:  0.464D-01 0.152D+00-0.648D-02-0.443D+00 0.178D-01 0.515D+00
 Coeff-Com:  0.727D+00
 Coeff:      0.186D-04 0.871D-05-0.976D-03-0.112D-02-0.491D-02-0.117D-02
 Coeff:      0.464D-01 0.152D+00-0.648D-02-0.443D+00 0.178D-01 0.515D+00
 Coeff:      0.727D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.14D-06 MaxDP=1.27D-03 DE=-1.06D-06 OVMax= 4.05D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.90D-06    CP:  9.74D-01  5.25D-03  7.62D-01  9.39D-01  7.79D-01
                    CP:  7.07D-01  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.84D+00  1.48D+00
 E= -2900.40191550667     Delta-E=       -0.000000100714 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40191550667     IErMin=14 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-08 BMatP= 7.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.582D-05 0.178D-05 0.978D-04 0.664D-03 0.575D-03-0.384D-02
 Coeff-Com: -0.215D-01-0.193D-01 0.714D-01 0.111D+00-0.182D+00-0.123D+00
 Coeff-Com:  0.196D+00 0.970D+00
 Coeff:      0.582D-05 0.178D-05 0.978D-04 0.664D-03 0.575D-03-0.384D-02
 Coeff:     -0.215D-01-0.193D-01 0.714D-01 0.111D+00-0.182D+00-0.123D+00
 Coeff:      0.196D+00 0.970D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.65D-06 MaxDP=5.84D-04 DE=-1.01D-07 OVMax= 1.27D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.69D-07    CP:  9.74D-01  5.24D-03  7.62D-01  9.39D-01  7.79D-01
                    CP:  7.00D-01  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.63D+00  1.31D+00
 E= -2900.40191553615     Delta-E=       -0.000000029476 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40191553615     IErMin=15 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.97D-09 BMatP= 1.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-05-0.142D-05 0.316D-03 0.426D-03 0.161D-02-0.513D-04
 Coeff-Com: -0.180D-01-0.554D-01 0.180D-01 0.165D+00-0.461D-01-0.189D+00
 Coeff-Com: -0.170D+00 0.225D+00 0.107D+01
 Coeff:     -0.358D-05-0.142D-05 0.316D-03 0.426D-03 0.161D-02-0.513D-04
 Coeff:     -0.180D-01-0.554D-01 0.180D-01 0.165D+00-0.461D-01-0.189D+00
 Coeff:     -0.170D+00 0.225D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.78D-04 DE=-2.95D-08 OVMax= 9.12D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.76D-07    CP:  9.74D-01  5.24D-03  7.62D-01  9.40D-01  7.79D-01
                    CP:  6.98D-01  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00  1.69D+00  1.52D+00  1.53D+00
 E= -2900.40191555633     Delta-E=       -0.000000020185 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40191555633     IErMin=16 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.93D-09 BMatP= 8.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-05-0.654D-06-0.251D-04-0.391D-03-0.391D-03 0.147D-02
 Coeff-Com:  0.107D-01 0.929D-02-0.333D-01-0.544D-01 0.827D-01 0.654D-01
 Coeff-Com: -0.736D-01-0.443D+00-0.700D-01 0.151D+01
 Coeff:     -0.225D-05-0.654D-06-0.251D-04-0.391D-03-0.391D-03 0.147D-02
 Coeff:      0.107D-01 0.929D-02-0.333D-01-0.544D-01 0.827D-01 0.654D-01
 Coeff:     -0.736D-01-0.443D+00-0.700D-01 0.151D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=8.41D-05 DE=-2.02D-08 OVMax= 1.00D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.47D-07    CP:  9.74D-01  5.23D-03  7.62D-01  9.39D-01  7.78D-01
                    CP:  6.98D-01  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00  1.72D+00  1.67D+00  1.96D+00
                    CP:  2.37D+00
 E= -2900.40191557726     Delta-E=       -0.000000020926 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40191557726     IErMin=17 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.01D-09 BMatP= 5.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-05 0.100D-08-0.337D-03-0.398D-03-0.153D-02 0.300D-03
 Coeff-Com:  0.214D-01 0.600D-01-0.290D-01-0.182D+00 0.720D-01 0.208D+00
 Coeff-Com:  0.132D+00-0.394D+00-0.110D+01 0.556D+00 0.166D+01
 Coeff:      0.109D-05 0.100D-08-0.337D-03-0.398D-03-0.153D-02 0.300D-03
 Coeff:      0.214D-01 0.600D-01-0.290D-01-0.182D+00 0.720D-01 0.208D+00
 Coeff:      0.132D+00-0.394D+00-0.110D+01 0.556D+00 0.166D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=1.31D-04 DE=-2.09D-08 OVMax= 1.62D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.92D-07    CP:  9.74D-01  5.23D-03  7.62D-01  9.39D-01  7.78D-01
                    CP:  6.95D-01  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00  1.75D+00  1.92D+00  2.51D+00
                    CP:  3.00D+00  2.65D+00
 E= -2900.40191560148     Delta-E=       -0.000000024222 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40191560148     IErMin=18 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-09 BMatP= 4.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-05 0.104D-05-0.889D-04 0.175D-03-0.281D-03-0.118D-02
 Coeff-Com: -0.976D-03 0.149D-01 0.142D-01-0.214D-01-0.362D-01 0.209D-01
 Coeff-Com:  0.910D-01 0.197D+00-0.259D+00-0.980D+00 0.511D+00 0.145D+01
 Coeff:      0.227D-05 0.104D-05-0.889D-04 0.175D-03-0.281D-03-0.118D-02
 Coeff:     -0.976D-03 0.149D-01 0.142D-01-0.214D-01-0.362D-01 0.209D-01
 Coeff:      0.910D-01 0.197D+00-0.259D+00-0.980D+00 0.511D+00 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=1.53D-04 DE=-2.42D-08 OVMax= 1.54D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.97D-07    CP:  9.74D-01  5.22D-03  7.62D-01  9.39D-01  7.77D-01
                    CP:  6.92D-01  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.76D+00  2.13D+00  2.96D+00
                    CP:  3.00D+00  3.00D+00  2.22D+00
 E= -2900.40191561290     Delta-E=       -0.000000011417 Rises=F Damp=F
 DIIS: error= 4.21D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40191561290     IErMin=19 ErrMin= 4.21D-07
 ErrMax= 4.21D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-10 BMatP= 1.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-06-0.209D-06 0.105D-03 0.863D-04 0.424D-03-0.912D-04
 Coeff-Com: -0.665D-02-0.179D-01 0.798D-02 0.551D-01-0.218D-01-0.612D-01
 Coeff-Com: -0.373D-01 0.127D+00 0.338D+00-0.213D+00-0.496D+00 0.447D-01
 Coeff-Com:  0.128D+01
 Coeff:     -0.166D-06-0.209D-06 0.105D-03 0.863D-04 0.424D-03-0.912D-04
 Coeff:     -0.665D-02-0.179D-01 0.798D-02 0.551D-01-0.218D-01-0.612D-01
 Coeff:     -0.373D-01 0.127D+00 0.338D+00-0.213D+00-0.496D+00 0.447D-01
 Coeff:      0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.54D-07 MaxDP=5.74D-05 DE=-1.14D-08 OVMax= 5.77D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  9.74D-01  5.22D-03  7.62D-01  9.39D-01  7.77D-01
                    CP:  6.91D-01  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.77D+00  2.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.68D+00  1.46D+00
 E= -2900.40191561465     Delta-E=       -0.000000001748 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40191561465     IErMin=20 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-10 BMatP= 3.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-06-0.866D-07 0.364D-04-0.418D-04 0.120D-03 0.350D-03
 Coeff-Com: -0.529D-03-0.665D-02-0.206D-02 0.130D-01 0.529D-02-0.135D-01
 Coeff-Com: -0.241D-01-0.279D-01 0.996D-01 0.204D+00-0.196D+00-0.327D+00
 Coeff-Com:  0.226D+00 0.105D+01
 Coeff:     -0.439D-06-0.866D-07 0.364D-04-0.418D-04 0.120D-03 0.350D-03
 Coeff:     -0.529D-03-0.665D-02-0.206D-02 0.130D-01 0.529D-02-0.135D-01
 Coeff:     -0.241D-01-0.279D-01 0.996D-01 0.204D+00-0.196D+00-0.327D+00
 Coeff:      0.226D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=2.44D-05 DE=-1.75D-09 OVMax= 1.65D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40191561508     Delta-E=       -0.000000000438 Rises=F Damp=F
 DIIS: error= 1.84D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40191561508     IErMin=19 ErrMin= 1.80D-07
 ErrMax= 1.84D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-07-0.310D-04-0.263D-04-0.989D-04 0.119D-03 0.210D-02
 Coeff-Com:  0.415D-02-0.289D-02-0.149D-01 0.809D-02 0.168D-01 0.716D-02
 Coeff-Com: -0.489D-01-0.939D-01 0.127D+00 0.119D+00-0.964D-01-0.377D+00
 Coeff-Com:  0.245D+00 0.110D+01
 Coeff:     -0.203D-07-0.310D-04-0.263D-04-0.989D-04 0.119D-03 0.210D-02
 Coeff:      0.415D-02-0.289D-02-0.149D-01 0.809D-02 0.168D-01 0.716D-02
 Coeff:     -0.489D-01-0.939D-01 0.127D+00 0.119D+00-0.964D-01-0.377D+00
 Coeff:      0.245D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=7.03D-06 DE=-4.38D-10 OVMax= 8.70D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00
 E= -2900.40191561513     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40191561513     IErMin=20 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-11 BMatP= 5.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-04 0.139D-04-0.353D-04-0.560D-04 0.409D-03 0.237D-02
 Coeff-Com:  0.177D-03-0.550D-02-0.577D-03 0.612D-02 0.787D-02 0.239D-02
 Coeff-Com: -0.455D-01-0.465D-01 0.826D-01 0.950D-01-0.149D+00-0.324D+00
 Coeff-Com:  0.223D+00 0.115D+01
 Coeff:     -0.159D-04 0.139D-04-0.353D-04-0.560D-04 0.409D-03 0.237D-02
 Coeff:      0.177D-03-0.550D-02-0.577D-03 0.612D-02 0.787D-02 0.239D-02
 Coeff:     -0.455D-01-0.465D-01 0.826D-01 0.950D-01-0.149D+00-0.324D+00
 Coeff:      0.223D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.24D-08 MaxDP=1.23D-05 DE=-4.55D-11 OVMax= 5.23D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.96D-08    CP:  1.00D+00  1.36D+00
 E= -2900.40191561520     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40191561520     IErMin=20 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-11 BMatP= 2.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.540D-06-0.123D-04-0.700D-04-0.236D-03 0.193D-03 0.566D-03
 Coeff-Com:  0.631D-03-0.163D-02-0.117D-02 0.199D-02 0.145D-01 0.125D-01
 Coeff-Com: -0.554D-01-0.171D-01 0.594D-01 0.119D+00-0.138D+00-0.468D+00
 Coeff-Com:  0.985D-02 0.146D+01
 Coeff:     -0.540D-06-0.123D-04-0.700D-04-0.236D-03 0.193D-03 0.566D-03
 Coeff:      0.631D-03-0.163D-02-0.117D-02 0.199D-02 0.145D-01 0.125D-01
 Coeff:     -0.554D-01-0.171D-01 0.594D-01 0.119D+00-0.138D+00-0.468D+00
 Coeff:      0.985D-02 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=5.32D-08 MaxDP=5.02D-06 DE=-7.28D-11 OVMax= 6.02D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.60D-08    CP:  1.00D+00  1.75D+00  1.57D+00
 E= -2900.40191561541     Delta-E=       -0.000000000205 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40191561541     IErMin=20 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-11 BMatP= 1.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-05-0.402D-04 0.116D-03 0.122D-03-0.363D-03-0.781D-03
 Coeff-Com:  0.132D-02 0.664D-03-0.126D-02-0.728D-02 0.562D-02 0.353D-01
 Coeff-Com: -0.217D-01-0.572D-01 0.418D-01 0.215D+00-0.444D-01-0.794D+00
 Coeff-Com: -0.131D+00 0.176D+01
 Coeff:     -0.254D-05-0.402D-04 0.116D-03 0.122D-03-0.363D-03-0.781D-03
 Coeff:      0.132D-02 0.664D-03-0.126D-02-0.728D-02 0.562D-02 0.353D-01
 Coeff:     -0.217D-01-0.572D-01 0.418D-01 0.215D+00-0.444D-01-0.794D+00
 Coeff:     -0.131D+00 0.176D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=5.97D-08 MaxDP=6.07D-06 DE=-2.05D-10 OVMax= 7.69D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.05D-08    CP:  1.00D+00  2.15D+00  1.98D+00  2.31D+00
 E= -2900.40191561543     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 7.62D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40191561543     IErMin=20 ErrMin= 7.62D-08
 ErrMax= 7.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.56D-12 BMatP= 1.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-04 0.255D-03 0.157D-03-0.630D-03-0.113D-02 0.171D-02
 Coeff-Com:  0.160D-02-0.196D-02-0.145D-01-0.102D-01 0.579D-01 0.941D-02
 Coeff-Com: -0.691D-01-0.887D-01 0.193D+00 0.386D+00-0.297D+00-0.129D+01
 Coeff-Com:  0.669D+00 0.146D+01
 Coeff:      0.211D-04 0.255D-03 0.157D-03-0.630D-03-0.113D-02 0.171D-02
 Coeff:      0.160D-02-0.196D-02-0.145D-01-0.102D-01 0.579D-01 0.941D-02
 Coeff:     -0.691D-01-0.887D-01 0.193D+00 0.386D+00-0.297D+00-0.129D+01
 Coeff:      0.669D+00 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.33D-08 MaxDP=6.41D-06 DE=-2.18D-11 OVMax= 8.26D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.54D-08    CP:  1.00D+00  2.45D+00  2.76D+00  3.00D+00  1.90D+00
 E= -2900.40191561535     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 2.90D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40191561543     IErMin=20 ErrMin= 2.90D-08
 ErrMax= 2.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-12 BMatP= 5.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-04 0.425D-04 0.102D-03 0.839D-04-0.320D-03 0.263D-04
 Coeff-Com:  0.324D-04 0.647D-04-0.395D-02-0.164D-02 0.102D-01 0.721D-02
 Coeff-Com: -0.370D-01-0.371D-01 0.105D+00 0.247D+00-0.260D+00-0.546D+00
 Coeff-Com:  0.355D+00 0.116D+01
 Coeff:     -0.191D-04 0.425D-04 0.102D-03 0.839D-04-0.320D-03 0.263D-04
 Coeff:      0.324D-04 0.647D-04-0.395D-02-0.164D-02 0.102D-01 0.721D-02
 Coeff:     -0.370D-01-0.371D-01 0.105D+00 0.247D+00-0.260D+00-0.546D+00
 Coeff:      0.355D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.26D-08 MaxDP=4.19D-06 DE= 8.19D-11 OVMax= 4.00D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.31D-08    CP:  1.00D+00  2.59D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.54D+00
 E= -2900.40191561534     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.00D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40191561543     IErMin=20 ErrMin= 1.00D-08
 ErrMax= 1.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-13 BMatP= 1.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-04 0.792D-04 0.703D-04-0.305D-03-0.176D-03 0.526D-03
 Coeff-Com:  0.283D-02 0.984D-03-0.138D-01 0.270D-03 0.196D-01 0.142D-01
 Coeff-Com: -0.650D-01-0.814D-01 0.169D+00 0.305D+00-0.387D+00-0.336D+00
 Coeff-Com:  0.381D+00 0.991D+00
 Coeff:      0.145D-04 0.792D-04 0.703D-04-0.305D-03-0.176D-03 0.526D-03
 Coeff:      0.283D-02 0.984D-03-0.138D-01 0.270D-03 0.196D-01 0.142D-01
 Coeff:     -0.650D-01-0.814D-01 0.169D+00 0.305D+00-0.387D+00-0.336D+00
 Coeff:      0.381D+00 0.991D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=1.27D-06 DE= 5.46D-12 OVMax= 1.58D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.66D-09    CP:  1.00D+00  2.68D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.78D+00  1.33D+00
 E= -2900.40191561544     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 3.66D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40191561544     IErMin=20 ErrMin= 3.66D-09
 ErrMax= 3.66D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-14 BMatP= 3.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-04-0.259D-04-0.642D-04 0.207D-04 0.325D-03 0.866D-03
 Coeff-Com:  0.231D-03-0.335D-02-0.960D-03 0.386D-02 0.791D-02-0.887D-02
 Coeff-Com: -0.291D-01-0.213D-02 0.854D-01 0.178D-01-0.998D-01-0.128D+00
 Coeff-Com:  0.107D+00 0.105D+01
 Coeff:      0.226D-04-0.259D-04-0.642D-04 0.207D-04 0.325D-03 0.866D-03
 Coeff:      0.231D-03-0.335D-02-0.960D-03 0.386D-02 0.791D-02-0.887D-02
 Coeff:     -0.291D-01-0.213D-02 0.854D-01 0.178D-01-0.998D-01-0.128D+00
 Coeff:      0.107D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.50D-09 MaxDP=9.15D-07 DE=-1.00D-10 OVMax= 3.23D-07

 Error on total polarization charges =  0.01382
 SCF Done:  E(UBHandHLYP) =  -2900.40191562     A.U. after   28 cycles
            NFock= 28  Conv=0.45D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890756390071D+03 PE=-1.077942835889D+04 EE= 3.032227886684D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Wed May 26 11:48:40 2021, MaxMem=  4294967296 cpu:      5997.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.13012768D+03


 **** Warning!!: The largest beta MO coefficient is  0.13237106D+03

 Leave Link  801 at Wed May 26 11:48:40 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 11:48:41 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 11:48:41 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 11:55:57 2021, MaxMem=  4294967296 cpu:      6935.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.23D+02 1.68D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.14D+01 4.35D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.49D-01 7.73D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.99D-03 3.67D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 3.04D-05 6.24D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.68D-07 2.95D-05.
     98 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.35D-09 2.49D-06.
     37 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.48D-11 2.20D-07.
      4 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.26D-13 1.65D-08.
      2 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.52D-15 2.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   753 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 12:28:38 2021, MaxMem=  4294967296 cpu:     31310.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Wed May 26 12:28:51 2021, MaxMem=  4294967296 cpu:       206.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 12:28:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 12:34:09 2021, MaxMem=  4294967296 cpu:      5089.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.56560989D+00-6.45383145D+00 5.36162709D-01
 Polarizability= 1.86734293D+02 1.71942032D+00 1.69925843D+02
                 1.06087744D+01 1.51197128D+00 1.66495498D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000861905    0.000359798   -0.000064154
      2        6          -0.000323624   -0.000451589   -0.001491588
      3        6           0.000354260    0.000526779    0.000607812
      4        1           0.000102858   -0.000095495   -0.000011709
      5        1          -0.000349803   -0.000227236   -0.001504357
      6        1           0.000427586   -0.000209153    0.000514339
      7        7           0.000089863    0.000159974   -0.000422915
      8        1          -0.000232627   -0.001187594    0.000408018
      9        1           0.000295486    0.000115182    0.000128620
     10        1          -0.000538900    0.000601605   -0.000109590
     11        8          -0.000132375   -0.000044795   -0.000076703
     12        1           0.000218220    0.000678898    0.001829974
     13        8          -0.001161375    0.000171431    0.000309578
     14       29          -0.000037166   -0.000161092    0.000459900
     15       17           0.000137334   -0.000033520   -0.000267298
     16        6           0.001197075   -0.000379287    0.000209988
     17        6           0.000152842    0.000111778    0.000044696
     18        6          -0.000014870   -0.000075859    0.000027406
     19        1          -0.000066918   -0.000002463    0.000050875
     20        1           0.000029956   -0.000018319    0.000048237
     21        1           0.000007520   -0.000007382    0.000032047
     22        7           0.000843842    0.000020486   -0.000109054
     23        1           0.000122808   -0.000015085   -0.000038411
     24        1          -0.000155821   -0.000106970    0.000074867
     25        1          -0.000267026    0.000150931    0.000252169
     26        8           0.000127865   -0.000033228   -0.000023536
     27        1          -0.000002748   -0.000096594    0.000001487
     28        8          -0.001183048    0.000255112   -0.000252144
     29        8          -0.000048471    0.000096142   -0.000130915
     30        8          -0.000621496   -0.000141721   -0.000176541
     31        1           0.000031735    0.000019316   -0.000143081
     32        1           0.000111909    0.000039156    0.000065145
     33        1           0.000093894   -0.000006552   -0.000294277
     34        1          -0.000070694   -0.000012653    0.000051116
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001829974 RMS     0.000445293
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 12:34:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001670520 RMS     0.000424454
 Search for a local minimum.
 Step number   3 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42445D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
     Eigenvalues ---   -0.00016   0.00007   0.00021   0.00064   0.00151
     Eigenvalues ---    0.00163   0.00215   0.00234   0.00270   0.00302
     Eigenvalues ---    0.00349   0.00472   0.00597   0.00672   0.00835
     Eigenvalues ---    0.00982   0.01007   0.01143   0.01179   0.01234
     Eigenvalues ---    0.01429   0.01725   0.01923   0.02356   0.02667
     Eigenvalues ---    0.02880   0.02967   0.03156   0.03359   0.03665
     Eigenvalues ---    0.03846   0.03947   0.04029   0.04301   0.04581
     Eigenvalues ---    0.04688   0.04761   0.04802   0.04904   0.04993
     Eigenvalues ---    0.05018   0.05435   0.05824   0.06028   0.06045
     Eigenvalues ---    0.06628   0.06770   0.07721   0.08765   0.09752
     Eigenvalues ---    0.10576   0.12722   0.13343   0.13571   0.14377
     Eigenvalues ---    0.14946   0.15524   0.15914   0.16050   0.16456
     Eigenvalues ---    0.17425   0.18000   0.20059   0.20498   0.24211
     Eigenvalues ---    0.24367   0.25932   0.29126   0.30389   0.30803
     Eigenvalues ---    0.33508   0.34162   0.35672   0.35848   0.35931
     Eigenvalues ---    0.36246   0.36290   0.36469   0.36724   0.37107
     Eigenvalues ---    0.37281   0.42567   0.47373   0.47811   0.48210
     Eigenvalues ---    0.48834   0.50258   0.55029   0.55241   0.55304
     Eigenvalues ---    0.57083   0.57769   0.58260   0.62694   0.81217
     Eigenvalues ---    0.91292
 Eigenvalue     1 is  -1.60D-04 should be greater than     0.000000 Eigenvector:
                          D76       D75       D73       D72       D70
   1                    0.32638   0.32466   0.32246   0.32075   0.31874
                          D69       D67       D66       A58       A59
   1                    0.31703   0.31276   0.31105  -0.24771   0.22349
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.83776620D-04 EMin=-1.59930089D-04
 Quintic linear search produced a step of -0.81186.
 Iteration  1 RMS(Cart)=  0.16611166 RMS(Int)=  0.02510169
 Iteration  2 RMS(Cart)=  0.03057567 RMS(Int)=  0.00222743
 Iteration  3 RMS(Cart)=  0.00202895 RMS(Int)=  0.00097025
 Iteration  4 RMS(Cart)=  0.00000986 RMS(Int)=  0.00097024
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00097024
 ITry= 1 IFail=0 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85825   0.00132   0.00359   0.00193   0.00566   2.86391
    R2        2.46577  -0.00075  -0.00275  -0.00021  -0.00296   2.46282
    R3        2.30328  -0.00079   0.00043  -0.00023   0.00018   2.30346
    R4        2.88282  -0.00049  -0.00244  -0.00008  -0.00251   2.88031
    R5        2.77185   0.00006   0.00106   0.00008   0.00130   2.77316
    R6        2.05784  -0.00024  -0.00037  -0.00044  -0.00081   2.05703
    R7        2.04834   0.00011   0.00052   0.00029   0.00080   2.04914
    R8        2.04742   0.00127   0.00407   0.00054   0.00461   2.05204
    R9        2.05143   0.00020   0.00034  -0.00006   0.00028   2.05171
   R10        1.90593  -0.00001  -0.00003   0.00026   0.00023   1.90616
   R11        1.91294  -0.00001  -0.00025   0.00073   0.00120   1.91413
   R12        3.90684   0.00015   0.00437   0.00107   0.00545   3.91230
   R13        4.55266  -0.00015   0.10920  -0.12685  -0.01736   4.53530
   R14        1.81600  -0.00164  -0.00219  -0.00106  -0.00325   1.81276
   R15        3.86462  -0.00025  -0.01511   0.00124  -0.01403   3.85059
   R16        4.34565  -0.00008   0.00298  -0.00064   0.00234   4.34799
   R17        3.87465   0.00075  -0.00527   0.00568   0.00041   3.87506
   R18        4.53009  -0.00007  -0.01938   0.02755   0.00752   4.53760
   R19        4.37480   0.00022   0.02304  -0.00195   0.02108   4.39588
   R20        2.86111  -0.00003  -0.00042   0.00012  -0.00030   2.86081
   R21        2.48360   0.00010   0.00051   0.00007   0.00058   2.48418
   R22        2.28488   0.00124  -0.00056   0.00169   0.00113   2.28602
   R23        2.87748   0.00004  -0.00035   0.00044   0.00009   2.87758
   R24        2.78428   0.00023  -0.00070   0.00050  -0.00019   2.78409
   R25        2.05493   0.00003   0.00004  -0.00027  -0.00023   2.05470
   R26        2.05344   0.00001  -0.00008   0.00004  -0.00004   2.05340
   R27        2.05010   0.00005   0.00010  -0.00008   0.00002   2.05012
   R28        2.04695  -0.00001  -0.00001   0.00003   0.00002   2.04696
   R29        1.91063   0.00014   0.00044  -0.00005   0.00039   1.91102
   R30        1.90857   0.00016   0.00018   0.00012   0.00029   1.90887
   R31        1.81882  -0.00002  -0.00005  -0.00007  -0.00011   1.81871
   R32        1.80427  -0.00003  -0.00006  -0.00022  -0.00029   1.80398
   R33        1.81806   0.00027  -0.00005   0.00020   0.00016   1.81822
   R34        1.80819   0.00002   0.00013  -0.00049  -0.00036   1.80783
   R35        1.80815  -0.00016  -0.00009  -0.00033  -0.00042   1.80773
    A1        2.08886   0.00119   0.00724   0.00196   0.00909   2.09795
    A2        2.11941   0.00038  -0.00416   0.00008  -0.00386   2.11555
    A3        2.07427  -0.00154  -0.00296  -0.00193  -0.00501   2.06926
    A4        1.98386   0.00054   0.00941   0.00166   0.01068   1.99454
    A5        1.87489  -0.00099  -0.01045  -0.00176  -0.01200   1.86289
    A6        1.82695   0.00077   0.00274   0.00501   0.00796   1.83491
    A7        1.97621   0.00008   0.00530  -0.00404   0.00144   1.97765
    A8        1.91597  -0.00062  -0.00509  -0.00084  -0.00594   1.91003
    A9        1.87722   0.00027  -0.00272   0.00063  -0.00228   1.87493
   A10        1.90400  -0.00022  -0.00304  -0.00150  -0.00453   1.89947
   A11        1.95739   0.00003  -0.00267   0.00431   0.00164   1.95903
   A12        1.93994  -0.00038   0.00498  -0.00215   0.00282   1.94276
   A13        1.87365  -0.00014  -0.00858  -0.00031  -0.00886   1.86479
   A14        1.90079   0.00008  -0.00271  -0.00152  -0.00424   1.89656
   A15        1.88618   0.00064   0.01144   0.00110   0.01252   1.89871
   A16        1.90200   0.00017   0.00325   0.00218   0.00524   1.90724
   A17        1.93146  -0.00057  -0.00472  -0.00063  -0.00571   1.92575
   A18        1.94111   0.00053  -0.00515   0.00463  -0.00019   1.94092
   A19        1.86009   0.00018   0.00396   0.00214   0.00701   1.86709
   A20        2.01099  -0.00038  -0.01375   0.00750  -0.00612   2.00487
   A21        1.81457   0.00001   0.01718  -0.01693  -0.00053   1.81405
   A22        1.94200  -0.00001  -0.03397   0.03625  -0.00159   1.94041
   A23        1.99028  -0.00036  -0.00495   0.00091  -0.00404   1.98625
   A24        2.00285   0.00022   0.01087   0.00308   0.01423   2.01708
   A25        1.37941  -0.00018  -0.00133  -0.00138  -0.00280   1.37661
   A26        1.68966   0.00034  -0.00221  -0.00127  -0.00381   1.68584
   A27        1.42675  -0.00006   0.02036  -0.02749  -0.00838   1.41837
   A28        1.62262  -0.00022  -0.00949   0.00139  -0.00616   1.61646
   A29        1.65164  -0.00075  -0.04188  -0.06926  -0.11042   1.54122
   A30        1.61197  -0.00013  -0.00109  -0.00153  -0.00358   1.60838
   A31        1.62564   0.00054   0.03125   0.02496   0.05697   1.68261
   A32        1.71950  -0.00015  -0.03136   0.05155   0.01944   1.73894
   A33        1.87605  -0.00065  -0.08811  -0.02411  -0.11228   1.76377
   A34        1.97368  -0.00019  -0.00006  -0.00061  -0.00068   1.97301
   A35        2.16152   0.00017  -0.00063   0.00117   0.00054   2.16206
   A36        2.14727   0.00003   0.00071  -0.00051   0.00020   2.14746
   A37        1.97620  -0.00017   0.00289  -0.00242   0.00047   1.97667
   A38        1.90325   0.00041  -0.00121   0.00066  -0.00055   1.90269
   A39        1.82802   0.00001  -0.00015   0.00069   0.00054   1.82857
   A40        1.97085  -0.00040  -0.00106   0.00035  -0.00071   1.97014
   A41        1.91095   0.00007  -0.00038   0.00011  -0.00027   1.91069
   A42        1.86599   0.00013  -0.00018   0.00081   0.00063   1.86663
   A43        1.93842  -0.00008   0.00045   0.00022   0.00066   1.93909
   A44        1.90977   0.00003  -0.00104   0.00072  -0.00033   1.90944
   A45        1.93026   0.00003   0.00048  -0.00085  -0.00037   1.92989
   A46        1.89631   0.00001  -0.00018   0.00041   0.00023   1.89654
   A47        1.89473   0.00004   0.00039  -0.00030   0.00010   1.89483
   A48        1.89345  -0.00002  -0.00011  -0.00018  -0.00029   1.89316
   A49        1.97882   0.00167   0.00843  -0.00103   0.00747   1.98629
   A50        1.93854  -0.00037  -0.00190  -0.00369  -0.00564   1.93290
   A51        1.89756  -0.00082  -0.00697   0.00159  -0.00542   1.89214
   A52        1.90874  -0.00065   0.00124   0.00074   0.00204   1.91078
   A53        1.89139  -0.00026  -0.00101   0.00220   0.00121   1.89260
   A54        1.84321   0.00033  -0.00054   0.00045  -0.00014   1.84307
   A55        1.91749   0.00000   0.00003  -0.00008  -0.00005   1.91744
   A56        1.84286   0.00023   0.00118   0.00143   0.00261   1.84548
   A57        1.09978   0.00007  -0.00484   0.00722   0.00262   1.10240
   A58        2.37099  -0.00004   0.01957  -0.23396  -0.21236   2.15863
   A59        1.98490  -0.00002  -0.02277   0.21632   0.19897   2.18387
   A60        1.94576   0.00003   0.00606   0.03258   0.04522   1.99098
   A61        2.12118  -0.00024   0.01016  -0.05253  -0.04421   2.07697
   A62        1.84643   0.00009  -0.00057  -0.00191  -0.00323   1.84320
   A63        3.00203  -0.00041  -0.01082   0.00001  -0.00896   2.99307
   A64        3.06907   0.00015  -0.00353  -0.00265  -0.00661   3.06245
   A65        3.18157  -0.00013  -0.01729   0.02204   0.00475   3.18632
   A66        3.03779   0.00055   0.05796   0.00745   0.06488   3.10266
   A67        2.89628   0.00093   0.07655   0.01572   0.09230   2.98858
   A68        3.13895   0.00030   0.02328   0.02684   0.05012   3.18907
    D1       -0.85090   0.00059   0.10860  -0.00419   0.10443  -0.74647
    D2       -3.05136   0.00086   0.10317   0.00125   0.10432  -2.94703
    D3        1.23966   0.00062   0.10943  -0.00102   0.10843   1.34809
    D4        2.32997   0.00004   0.10503  -0.00760   0.09700   2.42697
    D5        0.12952   0.00032   0.09959  -0.00216   0.09689   0.22641
    D6       -1.86265   0.00008   0.10585  -0.00443   0.10100  -1.76165
    D7       -0.02082   0.00061   0.04773   0.00281   0.05032   0.02950
    D8        3.08250   0.00118   0.05119   0.00617   0.05757   3.14007
    D9        0.20185  -0.00030  -0.08938  -0.00494  -0.09377   0.10808
   D10       -2.90079  -0.00090  -0.09313  -0.00841  -0.10138  -3.00217
   D11        3.14034   0.00064   0.03715  -0.00271   0.03443  -3.10842
   D12        1.06702   0.00093   0.05137  -0.00401   0.04736   1.11437
   D13       -1.04663   0.00036   0.03492  -0.00691   0.02800  -1.01864
   D14       -0.99701  -0.00020   0.03481  -0.00700   0.02785  -0.96916
   D15       -3.07034   0.00009   0.04903  -0.00831   0.04078  -3.02955
   D16        1.09920  -0.00048   0.03258  -0.01120   0.02142   1.12062
   D17        1.10103  -0.00025   0.03126  -0.00949   0.02172   1.12275
   D18       -0.97229   0.00005   0.04547  -0.01079   0.03465  -0.93764
   D19       -3.08594  -0.00053   0.02902  -0.01369   0.01529  -3.07065
   D20       -2.61867  -0.00023  -0.03751  -0.00743  -0.04506  -2.66374
   D21        1.62460  -0.00022  -0.04152  -0.01097  -0.05339   1.57120
   D22       -0.38312  -0.00020  -0.05667   0.00744  -0.04920  -0.43231
   D23        1.45953  -0.00023  -0.04543  -0.00539  -0.05075   1.40878
   D24       -0.58039  -0.00022  -0.04944  -0.00893  -0.05908  -0.63947
   D25       -2.58810  -0.00021  -0.06459   0.00948  -0.05488  -2.64298
   D26       -0.66045   0.00031  -0.04046  -0.00220  -0.04260  -0.70305
   D27       -2.70036   0.00032  -0.04448  -0.00574  -0.05093  -2.75130
   D28        1.57511   0.00034  -0.05962   0.01266  -0.04673   1.52837
   D29       -2.07486  -0.00024   0.03025   0.07366   0.10417  -1.97070
   D30        2.14272  -0.00023   0.02660   0.07013   0.09687   2.23959
   D31        0.01076   0.00011   0.03166   0.06909   0.10080   0.11157
   D32        0.38661   0.00022   0.01717  -0.00777   0.00959   0.39620
   D33       -2.50968  -0.00071  -0.05938  -0.02349  -0.08271  -2.59239
   D34        2.06886  -0.00051  -0.02996  -0.07323  -0.10215   1.96671
   D35        2.56202   0.00059   0.00660   0.00507   0.01169   2.57371
   D36       -0.33427  -0.00034  -0.06995  -0.01064  -0.08061  -0.41488
   D37       -2.03891  -0.00013  -0.04052  -0.06038  -0.10005  -2.13896
   D38       -1.69244   0.00062   0.01535   0.00053   0.01675  -1.67569
   D39        1.69446  -0.00031  -0.06120  -0.01519  -0.07555   1.61891
   D40       -0.01019  -0.00011  -0.03178  -0.06493  -0.09499  -0.10518
   D41       -0.40528  -0.00032  -0.02380   0.11537   0.09199  -0.31329
   D42        1.80129  -0.00014  -0.05855   0.12558   0.06711   1.86840
   D43       -2.43862   0.00010  -0.03197   0.12121   0.08975  -2.34887
   D44       -0.01011  -0.00011  -0.02989  -0.06483  -0.09450  -0.10460
   D45        1.62621   0.00002  -0.03439   0.09490   0.05381   1.68003
   D46       -2.01137   0.00015  -0.04882   0.07131   0.02245  -1.98893
   D47       -0.32913   0.00014   0.03818   0.00747   0.04524  -0.28389
   D48        2.91627  -0.00041  -0.01978   0.00002  -0.01964   2.89663
   D49       -1.73682   0.00007   0.00890   0.02128   0.03167  -1.70514
   D50        1.63492  -0.00012   0.01410   0.01949   0.03403   1.66895
   D51       -0.44464  -0.00038  -0.01042   0.01832   0.00854  -0.43610
   D52       -2.52746   0.00026   0.01768   0.02568   0.04354  -2.48392
   D53       -0.80154  -0.00042  -0.03244   0.12671   0.09414  -0.70740
   D54        2.10477   0.00045   0.03876   0.14184   0.18047   2.28523
   D55       -2.45627   0.00032   0.00878   0.19469   0.20273  -2.25354
   D56        2.00049  -0.00024  -0.02927   0.01187  -0.01685   1.98363
   D57       -0.15702  -0.00034  -0.03580   0.01453  -0.02077  -0.17778
   D58       -2.17787  -0.00005  -0.03002   0.01512  -0.01430  -2.19217
   D59       -1.20806   0.00025   0.01769   0.01660   0.03419  -1.17386
   D60        2.91762   0.00015   0.01115   0.01926   0.03028   2.94790
   D61        0.89677   0.00044   0.01693   0.01985   0.03675   0.93351
   D62       -2.84054  -0.00027  -0.01213  -0.01103  -0.02405  -2.86459
   D63        1.28514  -0.00037  -0.01866  -0.00838  -0.02796   1.25718
   D64       -0.73572  -0.00008  -0.01288  -0.00779  -0.02149  -0.75721
   D65        0.00466   0.00005   0.01396   0.02984   0.04355   0.04821
   D66       -2.29344   0.00010  -0.00573   0.30322   0.29887  -1.99457
   D67        1.79448   0.00016  -0.02098   0.32091   0.29893   2.09342
   D68        1.36941  -0.00002   0.02045   0.03677   0.05765   1.42706
   D69       -0.92869   0.00003   0.00075   0.31014   0.31297  -0.61572
   D70       -3.12395   0.00009  -0.01450   0.32784   0.31303  -2.81092
   D71        2.99673  -0.00024   0.00952   0.03614   0.04377   3.04051
   D72        0.69863  -0.00020  -0.01017   0.30952   0.29909   0.99772
   D73       -1.49663  -0.00014  -0.02542   0.32721   0.29915  -1.19748
   D74       -1.66573  -0.00030   0.01007   0.04162   0.05129  -1.61444
   D75        2.31936  -0.00026  -0.00963   0.31499   0.30661   2.62596
   D76        0.12410  -0.00020  -0.02488   0.33269   0.30667   0.43077
   D77        1.73953  -0.00008   0.17599  -0.55306  -0.37708   1.36246
   D78       -0.74865  -0.00004   0.00713  -0.00425   0.00288  -0.74577
   D79       -2.95865   0.00030   0.00732  -0.00342   0.00391  -2.95474
   D80        1.33230  -0.00004   0.00814  -0.00498   0.00316   1.33546
   D81        2.43240  -0.00016   0.00669  -0.00543   0.00126   2.43366
   D82        0.22240   0.00018   0.00689  -0.00460   0.00229   0.22469
   D83       -1.76983  -0.00016   0.00771  -0.00617   0.00154  -1.76829
   D84       -3.08045  -0.00014  -0.00178  -0.00179  -0.00357  -3.08402
   D85        0.02205  -0.00001  -0.00139  -0.00057  -0.00196   0.02009
   D86       -1.06990  -0.00007  -0.00091   0.00213   0.00122  -1.06868
   D87        3.11986  -0.00004  -0.00029   0.00103   0.00073   3.12059
   D88        1.03505  -0.00005   0.00020   0.00133   0.00153   1.03658
   D89        1.10385   0.00002  -0.00108   0.00135   0.00027   1.10412
   D90       -0.98958   0.00005  -0.00047   0.00025  -0.00022  -0.98980
   D91       -3.07438   0.00004   0.00003   0.00055   0.00058  -3.07380
   D92       -3.10249  -0.00003  -0.00224   0.00267   0.00043  -3.10206
   D93        1.08727   0.00000  -0.00163   0.00157  -0.00006   1.08721
   D94       -0.99754  -0.00001  -0.00113   0.00187   0.00074  -0.99680
   D95       -0.59586  -0.00038  -0.01036   0.00966  -0.00069  -0.59655
   D96        1.57787  -0.00016  -0.00572   0.00465  -0.00107   1.57680
   D97       -2.70417  -0.00024  -0.00625   0.00676   0.00050  -2.70367
   D98       -2.80891  -0.00018  -0.01242   0.01206  -0.00035  -2.80925
   D99       -0.63518   0.00004  -0.00778   0.00705  -0.00073  -0.63590
   D100       1.36597  -0.00004  -0.00831   0.00916   0.00084   1.36681
   D101       1.37155  -0.00010  -0.01120   0.01118  -0.00001   1.37154
   D102      -2.73791   0.00012  -0.00656   0.00617  -0.00039  -2.73830
   D103      -0.73676   0.00003  -0.00708   0.00828   0.00118  -0.73558
         Item               Value     Threshold  Converged?
 Maximum Force            0.001671     0.000450     NO 
 RMS     Force            0.000424     0.000300     NO 
 Maximum Displacement     1.106823     0.001800     NO 
 RMS     Displacement     0.176520     0.001200     NO 
 Predicted change in Energy=-5.885078D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 12:34:10 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.365177    0.575071   -0.712020
      2          6           0       -2.295371   -0.916153   -0.973105
      3          6           0       -3.649493   -1.615802   -0.976884
      4          1           0       -3.494705   -2.677042   -1.137028
      5          1           0       -4.290447   -1.266454   -1.780806
      6          1           0       -4.167082   -1.478794   -0.032364
      7          7           0       -1.356555   -1.473352    0.007550
      8          1           0       -1.835655   -1.011480   -1.955185
      9          1           0       -0.934936   -2.307526   -0.371733
     10          1           0       -1.848413   -1.747202    0.849619
     11          8           0       -3.282704    1.299337   -1.288293
     12          1           0       -3.883939    0.795223   -1.840183
     13          8           0       -1.553014    1.128849    0.008769
     14         29           0       -0.014149   -0.038018    0.658625
     15         17           0        1.205221    1.780500    1.365775
     16          6           0        2.173716   -0.659215   -1.280642
     17          6           0        2.697442   -1.094770    0.071330
     18          6           0        3.634056   -2.293016   -0.004317
     19          1           0        3.126415   -3.160953   -0.416278
     20          1           0        3.987313   -2.537788    0.991803
     21          1           0        4.491430   -2.067314   -0.626654
     22          7           0        1.558262   -1.314576    0.979347
     23          1           0        3.241762   -0.232464    0.448648
     24          1           0        1.256675   -2.277681    0.914997
     25          1           0        1.879011   -1.193265    1.929485
     26          8           0        3.099052   -0.656257   -2.214369
     27          1           0        2.730325   -0.324356   -3.039069
     28          8           0        1.033368   -0.308723   -1.481033
     29          8           0        0.704376    3.906145   -1.090795
     30          8           0       -1.221408   -0.364578    2.708411
     31          1           0       -0.163250    4.289290   -0.982472
     32          1           0       -1.720926    0.400011    2.993174
     33          1           0       -0.747414   -0.665415    3.482964
     34          1           0        0.807606    3.284191   -0.363974
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515515   0.000000
     3  C    2.553340   1.524195   0.000000
     4  H    3.468819   2.136821   1.084360   0.000000
     5  H    2.870572   2.180693   1.085890   1.742819   0.000000
     6  H    2.815521   2.169069   1.085720   1.763001   1.765604
     7  N    2.393979   1.467491   2.499393   2.707511   3.442201
     8  H    2.083985   1.088534   2.147623   2.489161   2.474151
     9  H    3.235854   2.036750   2.865922   2.697153   3.785337
    10  H    2.845824   2.052495   2.568515   2.742562   3.621296
    11  O    1.303268   2.445928   2.954580   3.984898   2.800249
    12  H    1.904694   2.490819   2.571632   3.564064   2.102210
    13  O    1.218940   2.386881   3.591635   4.423553   4.053837
    14  Cu   2.789602   2.938985   4.287192   4.722614   5.074111
    15  Cl   4.303258   4.999643   6.371119   6.944278   7.027608
    16  C    4.737968   4.487018   5.909068   6.018575   6.511859
    17  C    5.388146   5.104011   6.453976   6.504337   7.231216
    18  C    6.687119   6.163798   7.379335   7.228398   8.185810
    19  H    6.648528   5.894484   6.972424   6.677790   7.775661
    20  H    7.276471   6.779578   7.940188   7.780225   8.821846
    21  H    7.348643   6.892450   8.160953   8.025622   8.893527
    22  N    4.671709   4.338352   5.571202   5.645160   6.467470
    23  H    5.782476   5.757486   7.171831   7.339640   7.922991
    24  H    4.889089   4.246847   5.299790   5.190944   6.249840
    25  H    5.302612   5.091884   6.260181   6.362540   7.199572
    26  O    5.799226   5.541487   6.927839   6.980105   7.427316
    27  H    5.673470   5.465899   6.828068   6.921263   7.194582
    28  O    3.594799   3.421617   4.887924   5.121593   5.417575
    29  O    4.545511   5.680395   7.032854   7.808506   7.223583
    30  O    3.726996   3.874427   4.587216   5.030186   5.512300
    31  H    4.326320   5.625180   6.857406   7.723487   6.966877
    32  H    3.764859   4.218250   4.852240   5.447303   5.671898
    33  H    4.664103   4.723938   5.405140   5.739214   6.373509
    34  H    4.186528   5.257603   6.652166   7.392144   6.978963
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.810816   0.000000
     8  H    3.057968   2.072484   0.000000
     9  H    3.353914   1.008695   2.235699   0.000000
    10  H    2.495228   1.012916   2.899719   1.624839   0.000000
    11  O    3.174506   3.616222   2.806879   4.400177   3.988641
    12  H    2.918824   3.866293   2.733654   4.525485   4.224018
    13  O    3.692539   2.609606   2.918562   3.512189   3.010973
    14  Cu   4.449736   2.070298   3.331293   2.657094   2.514421
    15  Cl   6.437346   4.358328   5.298193   4.930635   4.694228
    16  C    6.514263   3.845136   4.080950   3.634110   4.679663
    17  C    6.876039   4.072135   4.966153   3.855029   4.657918
    18  C    7.843564   5.057488   5.946928   4.583763   5.575355
    19  H    7.494808   4.808809   5.622331   4.150288   5.324481
    20  H    8.286407   5.537030   6.702336   5.112805   5.890750
    21  H    8.698814   5.912186   6.550709   5.437659   6.517320
    22  N    5.816364   3.076647   4.496890   3.004563   3.436485
    23  H    7.528325   4.783188   5.671459   4.735368   5.325889
    24  H    5.563528   2.880863   4.404964   2.541598   3.150754
    25  H    6.362831   3.773747   5.377960   3.802036   3.920031
    26  O    7.631148   5.045493   4.954261   4.732341   5.920776
    27  H    7.612307   5.225387   4.742902   4.947907   6.173429
    28  O    5.523802   3.046961   2.991652   3.016617   3.975654
    29  O    7.338183   5.864536   5.601960   6.466382   6.499405
    30  O    4.174963   2.922720   4.748148   3.652999   2.399978
    31  H    7.085489   5.967592   5.642806   6.669818   6.529592
    32  H    4.320586   3.543473   5.147011   4.389890   3.036710
    33  H    4.971242   3.619713   5.556752   4.194090   3.052371
    34  H    6.895180   5.239831   5.288815   5.856945   5.817401
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959269   0.000000
    13  O    2.168701   2.993851   0.000000
    14  Cu   4.032674   4.681197   2.037645   0.000000
    15  Cl   5.236131   6.094956   3.142288   2.300855   0.000000
    16  C    5.797284   6.254890   4.329926   2.988878   3.727426
    17  C    6.583500   7.109187   4.797371   2.968900   3.488479
    18  C    7.899061   8.332339   6.214098   4.339805   4.936590
    19  H    7.856933   8.174589   6.362398   4.557552   5.593268
    20  H    8.530856   9.004761   6.716085   4.729858   5.150485
    21  H    8.497604   8.933845   6.866915   5.105902   5.438255
    22  N    5.950604   6.482172   4.073375   2.050595   3.139022
    23  H    6.923297   7.554502   5.003653   3.268464   3.006766
    24  H    6.185103   6.592395   4.507776   2.587819   4.083464
    25  H    6.573466   7.167711   4.567292   2.556117   3.100812
    26  O    6.738604   7.142057   5.456250   4.281161   4.726712
    27  H    6.469785   6.814636   5.454183   4.613791   5.114587
    28  O    4.609933   5.052484   3.312928   2.397647   3.535350
    29  O    4.767731   5.593930   3.744092   4.374148   3.286936
    30  O    4.794913   5.396658   3.102959   2.401195   3.506075
    31  H    4.331782   5.175683   3.591990   4.630446   3.698784
    32  H    4.645309   5.310006   3.076698   2.924906   3.621673
    33  H    5.749160   6.348791   3.992293   2.984660   3.778595
    34  H    4.639467   5.512236   3.218223   3.571843   2.326201
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513878   0.000000
    18  C    2.535923   1.522748   0.000000
    19  H    2.813086   2.165846   1.086611   0.000000
    20  H    3.461528   2.143207   1.084877   1.764134   0.000000
    21  H    2.789668   2.156714   1.083207   1.761696   1.759229
    22  N    2.432248   1.473276   2.496770   2.795707   2.719686
    23  H    2.076844   1.087302   2.145914   3.055723   2.483019
    24  H    2.877712   2.046183   2.548983   2.459348   2.744073
    25  H    3.267564   2.032799   2.833589   3.306118   2.670567
    26  O    1.314573   2.361779   2.801703   3.083404   3.822133
    27  H    1.874570   3.204559   3.728549   3.883582   4.767309
    28  O    1.209708   2.407663   3.589106   3.694559   4.450779
    29  O    4.799741   5.507449   6.942122   7.501008   7.525899
    30  O    5.246544   4.779620   5.886705   6.040444   5.899183
    31  H    5.480694   6.187258   7.661793   8.163858   8.230062
    32  H    5.878409   5.503955   6.701729   6.913865   6.724592
    33  H    5.587932   4.867303   5.831595   6.036419   5.668272
    34  H    4.272819   4.789182   6.262859   6.849780   6.770827
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427730   0.000000
    23  H    2.466702   2.070454   0.000000
    24  H    3.589511   1.011270   2.888073   0.000000
    25  H    3.757998   1.010128   2.230047   1.610108   0.000000
    26  O    2.539810   3.606555   2.700300   3.976971   4.352976
    27  H    3.458199   4.301388   3.526213   4.649921   5.115298
    28  O    3.972505   2.709377   2.933682   3.109280   3.623418
    29  O    7.087977   5.680716   5.092769   6.524411   6.042006
    30  O    6.830703   3.408625   5.004386   3.607935   3.302431
    31  H    7.886639   6.181881   5.838533   6.981524   6.535192
    32  H    7.601593   4.212883   5.612745   4.511647   4.077929
    33  H    6.804395   3.464918   5.030711   3.634588   3.096778
    34  H    6.502166   4.849397   4.353427   5.724670   5.143488
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962419   0.000000
    28  O    2.219372   2.303776   0.000000
    29  O    5.273747   5.079112   4.245661   0.000000
    30  O    6.556311   6.975051   4.758002   6.031723   0.000000
    31  H    6.051332   5.821348   4.777257   0.954625   6.033307
    32  H    7.174008   7.531686   5.301601   5.903716   0.956663
    33  H    6.874227   7.399183   5.285801   6.627679   0.956612
    34  H    4.919534   4.886163   3.769326   0.962160   5.183624
                   31         32         33         34
    31  H    0.000000
    32  H    5.775691   0.000000
    33  H    6.695556   1.524057   0.000000
    34  H    1.528177   5.097294   5.728560   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.65D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.512464    0.171139   -0.643082
      2          6           0       -2.226837   -1.305278   -0.831220
      3          6           0       -3.460257   -2.197256   -0.752344
      4          1           0       -3.152410   -3.230954   -0.864310
      5          1           0       -4.167986   -1.991559   -1.549818
      6          1           0       -3.966672   -2.086917    0.201677
      7          7           0       -1.188740   -1.662306    0.142646
      8          1           0       -1.784894   -1.385112   -1.822794
      9          1           0       -0.657207   -2.444235   -0.208814
     10          1           0       -1.610867   -1.959457    1.014144
     11          8           0       -3.543594    0.718491   -1.222465
     12          1           0       -4.077168    0.101209   -1.726904
     13          8           0       -1.773288    0.878032    0.020045
     14         29           0       -0.059681   -0.010108    0.673307
     15         17           0        0.891816    2.005270    1.245005
     16          6           0        2.143082   -0.405308   -1.307867
     17          6           0        2.762787   -0.683430    0.045070
     18          6           0        3.866170   -1.731755   -0.003103
     19          1           0        3.483487   -2.686706   -0.352884
     20          1           0        4.279101   -1.866332    0.991048
     21          1           0        4.662738   -1.415843   -0.665687
     22          7           0        1.694591   -1.019651    1.002387
     23          1           0        3.181624    0.269501    0.359270
     24          1           0        1.539280   -2.018910    0.997115
     25          1           0        2.019219   -0.800104    1.933394
     26          8           0        3.031770   -0.316347   -2.272450
     27          1           0        2.595137   -0.088623   -3.099337
     28          8           0        0.958035   -0.239447   -1.485482
     29          8           0        0.011122    3.894939   -1.296151
     30          8           0       -1.148103   -0.399149    2.777998
     31          1           0       -0.900898    4.150461   -1.176840
     32          1           0       -1.748753    0.297323    3.041343
     33          1           0       -0.613459   -0.583333    3.549579
     34          1           0        0.226219    3.336044   -0.543076
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4428559      0.2881684      0.2611574
 Leave Link  202 at Wed May 26 12:34:10 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1958.3154080217 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2670
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.22D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.55%
 GePol: Cavity surface area                          =    352.455 Ang**2
 GePol: Cavity volume                                =    364.764 Ang**3
 Leave Link  301 at Wed May 26 12:34:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.93D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  8.54D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 12:34:10 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 12:34:10 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999738    0.010142    0.001372   -0.020476 Ang=   2.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998441    0.004878   -0.002964   -0.055528 Ang=   6.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.88D-01
 Max alpha theta=  5.983 degrees.
 Max  beta theta=  5.963 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Wed May 26 12:34:12 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21386700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for    470.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.74D-15 for   1635    720.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for    288.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.11D-10 for   2260   2259.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.12D-14 for    288.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.30D-14 for   2341    133.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for    291.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.40D-16 for   1885    152.
 E= -2900.34823967312    
 DIIS: error= 1.24D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.34823967312     IErMin= 1 ErrMin= 1.24D-02
 ErrMax= 1.24D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-01 BMatP= 3.79D-01
 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.600 Goal=   None    Shift=    0.000
 Gap=   211.174 Goal=   None    Shift=    0.000
 GapD=  102.600 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.02D-02 MaxDP=2.15D+00              OVMax= 7.96D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.97D-03    CP:  9.42D-01
 E= -2900.37263909522     Delta-E=       -0.024399422103 Rises=F Damp=T
 DIIS: error= 6.23D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.37263909522     IErMin= 2 ErrMin= 6.23D-03
 ErrMax= 6.23D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-01 BMatP= 3.79D-01
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.23D-02
 Coeff-Com: -0.106D+01 0.206D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.998D+00 0.200D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=6.43D-03 MaxDP=1.32D+00 DE=-2.44D-02 OVMax= 2.14D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.55D-04    CP:  8.70D-01  2.23D+00
 E= -2900.40183976258     Delta-E=       -0.029200667354 Rises=F Damp=F
 DIIS: error= 1.21D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40183976258     IErMin= 3 ErrMin= 1.21D-03
 ErrMax= 1.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-03 BMatP= 1.05D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
 Coeff-Com: -0.449D+00 0.841D+00 0.607D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.443D+00 0.831D+00 0.612D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.59D-04 MaxDP=1.80D-01 DE=-2.92D-02 OVMax= 8.06D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.05D-04    CP:  8.80D-01  2.18D+00  8.26D-01
 E= -2900.40245393822     Delta-E=       -0.000614175644 Rises=F Damp=F
 DIIS: error= 3.07D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40245393822     IErMin= 4 ErrMin= 3.07D-04
 ErrMax= 3.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 3.38D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03
 Coeff-Com:  0.923D-01-0.185D+00 0.159D+00 0.933D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.920D-01-0.184D+00 0.159D+00 0.933D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=2.91D-02 DE=-6.14D-04 OVMax= 3.59D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.62D-05    CP:  8.78D-01  2.20D+00  9.66D-01  9.86D-01
 E= -2900.40252018625     Delta-E=       -0.000066248033 Rises=F Damp=F
 DIIS: error= 9.19D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40252018625     IErMin= 5 ErrMin= 9.19D-05
 ErrMax= 9.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 2.69D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D-01-0.121D+00 0.608D-01 0.467D+00 0.532D+00
 Coeff:      0.614D-01-0.121D+00 0.608D-01 0.467D+00 0.532D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=5.92D-05 MaxDP=8.69D-03 DE=-6.62D-05 OVMax= 6.06D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.41D-05    CP:  8.78D-01  2.20D+00  9.72D-01  1.03D+00  5.41D-01
 E= -2900.40252519512     Delta-E=       -0.000005008872 Rises=F Damp=F
 DIIS: error= 6.12D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40252519512     IErMin= 6 ErrMin= 6.12D-05
 ErrMax= 6.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 3.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-02-0.139D-01-0.107D-01-0.862D-02 0.248D+00 0.778D+00
 Coeff:      0.740D-02-0.139D-01-0.107D-01-0.862D-02 0.248D+00 0.778D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=2.64D-03 DE=-5.01D-06 OVMax= 8.91D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.81D-06    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  6.86D-01
                    CP:  8.39D-01
 E= -2900.40252773824     Delta-E=       -0.000002543118 Rises=F Damp=F
 DIIS: error= 6.41D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40252773824     IErMin= 6 ErrMin= 6.12D-05
 ErrMax= 6.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 5.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.551D-02 0.109D-01-0.728D-02-0.484D-01-0.315D-01 0.766D-01
 Coeff-Com:  0.101D+01
 Coeff:     -0.551D-02 0.109D-01-0.728D-02-0.484D-01-0.315D-01 0.766D-01
 Coeff:      0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=5.72D-06 MaxDP=6.79D-04 DE=-2.54D-06 OVMax= 9.68D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.01D-06    CP:  8.79D-01  2.20D+00  9.78D-01  1.04D+00  6.94D-01
                    CP:  9.37D-01  1.12D+00
 E= -2900.40252963251     Delta-E=       -0.000001894263 Rises=F Damp=F
 DIIS: error= 5.50D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40252963251     IErMin= 8 ErrMin= 5.50D-05
 ErrMax= 5.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-07 BMatP= 1.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.564D-02 0.109D-01 0.315D-03-0.212D-01-0.108D+00-0.257D+00
 Coeff-Com:  0.508D+00 0.873D+00
 Coeff:     -0.564D-02 0.109D-01 0.315D-03-0.212D-01-0.108D+00-0.257D+00
 Coeff:      0.508D+00 0.873D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=4.94D-06 MaxDP=7.57D-04 DE=-1.89D-06 OVMax= 1.05D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  8.79D-01  2.20D+00  9.79D-01  1.03D+00  7.11D-01
                    CP:  9.46D-01  1.36D+00  1.66D+00
 E= -2900.40253144419     Delta-E=       -0.000001811689 Rises=F Damp=F
 DIIS: error= 4.94D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40253144419     IErMin= 9 ErrMin= 4.94D-05
 ErrMax= 4.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-07 BMatP= 9.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-01-0.218D-01 0.148D-01 0.979D-01 0.629D-01-0.163D+00
 Coeff-Com: -0.205D+01-0.495D-01 0.310D+01
 Coeff:      0.110D-01-0.218D-01 0.148D-01 0.979D-01 0.629D-01-0.163D+00
 Coeff:     -0.205D+01-0.495D-01 0.310D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=3.05D-03 DE=-1.81D-06 OVMax= 4.29D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.77D-06    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  7.27D-01
                    CP:  9.86D-01  2.32D+00  3.00D+00  3.00D+00
 E= -2900.40253624766     Delta-E=       -0.000004803470 Rises=F Damp=F
 DIIS: error= 1.97D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40253624766     IErMin=10 ErrMin= 1.97D-05
 ErrMax= 1.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 6.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.767D-02-0.151D-01 0.676D-02 0.545D-01 0.749D-01 0.466D-01
 Coeff-Com: -0.118D+01-0.415D+00 0.141D+01 0.101D+01
 Coeff:      0.767D-02-0.151D-01 0.676D-02 0.545D-01 0.749D-01 0.466D-01
 Coeff:     -0.118D+01-0.415D+00 0.141D+01 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.60D-03 DE=-4.80D-06 OVMax= 2.29D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.30D-06    CP:  8.79D-01  2.20D+00  9.79D-01  1.03D+00  7.40D-01
                    CP:  1.01D+00  2.76D+00  3.00D+00  3.00D+00  1.73D+00
 E= -2900.40253717794     Delta-E=       -0.000000930273 Rises=F Damp=F
 DIIS: error= 3.90D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40253717794     IErMin=11 ErrMin= 3.90D-06
 ErrMax= 3.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-03 0.315D-03-0.121D-02-0.564D-02 0.858D-02 0.478D-01
 Coeff-Com:  0.117D+00-0.122D+00-0.275D+00 0.299D+00 0.931D+00
 Coeff:     -0.141D-03 0.315D-03-0.121D-02-0.564D-02 0.858D-02 0.478D-01
 Coeff:      0.117D+00-0.122D+00-0.275D+00 0.299D+00 0.931D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.83D-06 MaxDP=4.13D-04 DE=-9.30D-07 OVMax= 6.04D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.18D-07    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  7.46D-01
                    CP:  1.01D+00  2.88D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.13D+00
 E= -2900.40253723788     Delta-E=       -0.000000059941 Rises=F Damp=F
 DIIS: error= 2.57D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40253723788     IErMin=12 ErrMin= 2.57D-06
 ErrMax= 2.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-09 BMatP= 2.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.719D-03 0.143D-02-0.109D-02-0.712D-02-0.215D-02 0.143D-01
 Coeff-Com:  0.155D+00-0.212D-01-0.237D+00 0.407D-01 0.396D+00 0.661D+00
 Coeff:     -0.719D-03 0.143D-02-0.109D-02-0.712D-02-0.215D-02 0.143D-01
 Coeff:      0.155D+00-0.212D-01-0.237D+00 0.407D-01 0.396D+00 0.661D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=6.01D-07 MaxDP=1.05D-04 DE=-5.99D-08 OVMax= 6.29D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.06D-07    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  7.47D-01
                    CP:  1.01D+00  2.90D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.15D+00  1.06D+00
 E= -2900.40253724245     Delta-E=       -0.000000004567 Rises=F Damp=F
 DIIS: error= 2.45D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40253724245     IErMin=13 ErrMin= 2.45D-06
 ErrMax= 2.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 5.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.799D-04 0.153D-03 0.566D-04-0.813D-04-0.124D-02-0.783D-02
 Coeff-Com:  0.573D-02 0.138D-01 0.145D-01-0.438D-01-0.109D+00 0.112D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.799D-04 0.153D-03 0.566D-04-0.813D-04-0.124D-02-0.783D-02
 Coeff:      0.573D-02 0.138D-01 0.145D-01-0.438D-01-0.109D+00 0.112D+00
 Coeff:      0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=3.57D-07 MaxDP=3.42D-05 DE=-4.57D-09 OVMax= 3.81D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  7.47D-01
                    CP:  1.01D+00  2.92D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.14D+00  1.13D+00  1.59D+00
 E= -2900.40253724658     Delta-E=       -0.000000004129 Rises=F Damp=F
 DIIS: error= 2.19D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40253724658     IErMin=14 ErrMin= 2.19D-06
 ErrMax= 2.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 2.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.477D-03-0.952D-03 0.777D-03 0.491D-02 0.150D-02-0.130D-01
 Coeff-Com: -0.105D+00 0.152D-01 0.171D+00-0.396D-01-0.314D+00-0.406D+00
 Coeff-Com:  0.368D+00 0.132D+01
 Coeff:      0.477D-03-0.952D-03 0.777D-03 0.491D-02 0.150D-02-0.130D-01
 Coeff:     -0.105D+00 0.152D-01 0.171D+00-0.396D-01-0.314D+00-0.406D+00
 Coeff:      0.368D+00 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=4.59D-07 MaxDP=5.11D-05 DE=-4.13D-09 OVMax= 6.64D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.06D-07    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  7.47D-01
                    CP:  1.01D+00  2.92D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.14D+00  1.25D+00  2.41D+00  2.24D+00
 E= -2900.40253725233     Delta-E=       -0.000000005751 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40253725233     IErMin=15 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-03-0.437D-03 0.169D-03 0.152D-02 0.144D-02 0.528D-02
 Coeff-Com: -0.383D-01-0.100D-01 0.367D-01 0.347D-01 0.183D-01-0.256D+00
 Coeff-Com: -0.108D+01 0.460D+00 0.183D+01
 Coeff:      0.222D-03-0.437D-03 0.169D-03 0.152D-02 0.144D-02 0.528D-02
 Coeff:     -0.383D-01-0.100D-01 0.367D-01 0.347D-01 0.183D-01-0.256D+00
 Coeff:     -0.108D+01 0.460D+00 0.183D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=8.58D-07 MaxDP=9.26D-05 DE=-5.75D-09 OVMax= 1.22D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.93D-07    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  7.47D-01
                    CP:  1.01D+00  2.91D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.12D+00  1.34D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2900.40253725952     Delta-E=       -0.000000007194 Rises=F Damp=F
 DIIS: error= 8.56D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40253725952     IErMin=16 ErrMin= 8.56D-07
 ErrMax= 8.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-03 0.505D-03-0.453D-03-0.271D-02-0.132D-02 0.106D-01
 Coeff-Com:  0.553D-01-0.780D-02-0.100D+00 0.302D-01 0.199D+00 0.183D+00
 Coeff-Com: -0.562D+00-0.688D+00 0.537D+00 0.135D+01
 Coeff:     -0.253D-03 0.505D-03-0.453D-03-0.271D-02-0.132D-02 0.106D-01
 Coeff:      0.553D-01-0.780D-02-0.100D+00 0.302D-01 0.199D+00 0.183D+00
 Coeff:     -0.562D+00-0.688D+00 0.537D+00 0.135D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=7.41D-07 MaxDP=8.05D-05 DE=-7.19D-09 OVMax= 9.33D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.45D-07    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  7.45D-01
                    CP:  1.01D+00  2.91D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.11D+00  1.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00
 E= -2900.40253726193     Delta-E=       -0.000000002407 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40253726193     IErMin=17 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-11 BMatP= 3.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-03 0.250D-03-0.180D-03-0.114D-02-0.958D-03 0.260D-02
 Coeff-Com:  0.250D-01 0.897D-03-0.402D-01 0.194D-02 0.594D-01 0.109D+00
 Coeff-Com:  0.343D-01-0.306D+00-0.198D+00 0.435D+00 0.878D+00
 Coeff:     -0.126D-03 0.250D-03-0.180D-03-0.114D-02-0.958D-03 0.260D-02
 Coeff:      0.250D-01 0.897D-03-0.402D-01 0.194D-02 0.594D-01 0.109D+00
 Coeff:      0.343D-01-0.306D+00-0.198D+00 0.435D+00 0.878D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.05D-07 MaxDP=2.69D-05 DE=-2.41D-09 OVMax= 1.94D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.47D-08    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  7.45D-01
                    CP:  1.02D+00  2.91D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.10D+00  1.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00  1.30D+00
 E= -2900.40253726218     Delta-E=       -0.000000000251 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40253726218     IErMin=18 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 9.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-04-0.868D-04 0.855D-04 0.517D-03 0.529D-04-0.229D-02
 Coeff-Com: -0.101D-01 0.288D-02 0.189D-01-0.817D-02-0.422D-01-0.257D-01
 Coeff-Com:  0.170D+00 0.129D+00-0.208D+00-0.290D+00 0.217D+00 0.105D+01
 Coeff:      0.433D-04-0.868D-04 0.855D-04 0.517D-03 0.529D-04-0.229D-02
 Coeff:     -0.101D-01 0.288D-02 0.189D-01-0.817D-02-0.422D-01-0.257D-01
 Coeff:      0.170D+00 0.129D+00-0.208D+00-0.290D+00 0.217D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=9.72D-08 MaxDP=1.58D-05 DE=-2.51D-10 OVMax= 7.44D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  7.45D-01
                    CP:  1.02D+00  2.91D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.10D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.42D+00  1.54D+00
 E= -2900.40253726220     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40253726220     IErMin=19 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 3.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-04-0.715D-04 0.521D-04 0.330D-03 0.229D-03-0.716D-03
 Coeff-Com: -0.726D-02-0.101D-03 0.115D-01-0.582D-03-0.176D-01-0.307D-01
 Coeff-Com: -0.116D-02 0.898D-01 0.412D-01-0.134D+00-0.219D+00 0.596D-01
 Coeff-Com:  0.121D+01
 Coeff:      0.360D-04-0.715D-04 0.521D-04 0.330D-03 0.229D-03-0.716D-03
 Coeff:     -0.726D-02-0.101D-03 0.115D-01-0.582D-03-0.176D-01-0.307D-01
 Coeff:     -0.116D-02 0.898D-01 0.412D-01-0.134D+00-0.219D+00 0.596D-01
 Coeff:      0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=7.12D-08 MaxDP=1.26D-05 DE=-2.55D-11 OVMax= 4.54D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.69D-08    CP:  8.79D-01  2.20D+00  9.78D-01  1.03D+00  7.44D-01
                    CP:  1.02D+00  2.91D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.10D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.46D+00  1.78D+00  1.85D+00
 E= -2900.40253726214     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40253726220     IErMin=20 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-04 0.785D-04-0.751D-04-0.467D-03-0.234D-04 0.198D-02
 Coeff-Com:  0.914D-02-0.283D-02-0.165D-01 0.723D-02 0.363D-01 0.224D-01
 Coeff-Com: -0.149D+00-0.112D+00 0.184D+00 0.252D+00-0.192D+00-0.942D+00
 Coeff-Com:  0.295D-01 0.187D+01
 Coeff:     -0.392D-04 0.785D-04-0.751D-04-0.467D-03-0.234D-04 0.198D-02
 Coeff:      0.914D-02-0.283D-02-0.165D-01 0.723D-02 0.363D-01 0.224D-01
 Coeff:     -0.149D+00-0.112D+00 0.184D+00 0.252D+00-0.192D+00-0.942D+00
 Coeff:      0.295D-01 0.187D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=8.88D-08 MaxDP=7.76D-06 DE= 6.46D-11 OVMax= 7.33D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40253726266     Delta-E=       -0.000000000525 Rises=F Damp=F
 DIIS: error= 7.76D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40253726266     IErMin=20 ErrMin= 7.76D-08
 ErrMax= 7.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-12 BMatP= 1.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-06-0.738D-05-0.271D-04 0.126D-03-0.308D-04 0.169D-02
 Coeff-Com: -0.688D-03-0.199D-02 0.929D-04 0.427D-02 0.129D-01 0.135D-01
 Coeff-Com: -0.452D-01-0.392D-01 0.768D-01 0.173D+00-0.103D-01-0.102D+01
 Coeff-Com:  0.798D-02 0.183D+01
 Coeff:      0.371D-06-0.738D-05-0.271D-04 0.126D-03-0.308D-04 0.169D-02
 Coeff:     -0.688D-03-0.199D-02 0.929D-04 0.427D-02 0.129D-01 0.135D-01
 Coeff:     -0.452D-01-0.392D-01 0.768D-01 0.173D+00-0.103D-01-0.102D+01
 Coeff:      0.798D-02 0.183D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=9.74D-08 MaxDP=9.10D-06 DE=-5.25D-10 OVMax= 8.33D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.70D-08    CP:  1.00D+00
 E= -2900.40253726276     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 3.01D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40253726276     IErMin=20 ErrMin= 3.01D-08
 ErrMax= 3.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 6.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.755D-05 0.373D-04-0.363D-04-0.611D-03-0.531D-03 0.808D-03
 Coeff-Com:  0.214D-02-0.231D-02-0.783D-02 0.900D-03 0.532D-01 0.173D-01
 Coeff-Com: -0.747D-01-0.616D-01 0.108D+00 0.326D+00-0.183D+00-0.680D+00
 Coeff-Com:  0.232D+00 0.127D+01
 Coeff:      0.755D-05 0.373D-04-0.363D-04-0.611D-03-0.531D-03 0.808D-03
 Coeff:      0.214D-02-0.231D-02-0.783D-02 0.900D-03 0.532D-01 0.173D-01
 Coeff:     -0.747D-01-0.616D-01 0.108D+00 0.326D+00-0.183D+00-0.680D+00
 Coeff:      0.232D+00 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=6.89D-08 MaxDP=1.10D-05 DE=-9.09D-11 OVMax= 4.11D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.37D-08    CP:  1.00D+00  1.47D+00
 E= -2900.40253726270     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 8.30D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40253726276     IErMin=20 ErrMin= 8.30D-09
 ErrMax= 8.30D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-13 BMatP= 1.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-05-0.238D-04-0.710D-04-0.195D-03 0.245D-03 0.408D-03
 Coeff-Com: -0.386D-03-0.184D-02-0.854D-03 0.113D-01 0.974D-02-0.131D-01
 Coeff-Com: -0.279D-01-0.149D-02 0.866D-01 0.125D+00-0.188D+00-0.257D+00
 Coeff-Com:  0.392D+00 0.866D+00
 Coeff:      0.289D-05-0.238D-04-0.710D-04-0.195D-03 0.245D-03 0.408D-03
 Coeff:     -0.386D-03-0.184D-02-0.854D-03 0.113D-01 0.974D-02-0.131D-01
 Coeff:     -0.279D-01-0.149D-02 0.866D-01 0.125D+00-0.188D+00-0.257D+00
 Coeff:      0.392D+00 0.866D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=4.57D-06 DE= 5.64D-11 OVMax= 8.83D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.24D-09    CP:  1.00D+00  1.55D+00  1.32D+00
 E= -2900.40253726265     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 4.61D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40253726276     IErMin=20 ErrMin= 4.61D-09
 ErrMax= 4.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-14 BMatP= 3.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.564D-05 0.943D-04-0.101D-03-0.822D-04-0.122D-03 0.408D-03
 Coeff-Com:  0.927D-03-0.138D-02-0.106D-01 0.258D-03 0.168D-01 0.633D-02
 Coeff-Com: -0.326D-01-0.647D-01 0.963D-01 0.140D+00-0.148D+00-0.271D+00
 Coeff-Com:  0.249D+00 0.102D+01
 Coeff:     -0.564D-05 0.943D-04-0.101D-03-0.822D-04-0.122D-03 0.408D-03
 Coeff:      0.927D-03-0.138D-02-0.106D-01 0.258D-03 0.168D-01 0.633D-02
 Coeff:     -0.326D-01-0.647D-01 0.963D-01 0.140D+00-0.148D+00-0.271D+00
 Coeff:      0.249D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=7.09D-09 MaxDP=1.15D-06 DE= 5.28D-11 OVMax= 3.30D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.58D-09    CP:  1.00D+00  1.58D+00  1.41D+00  1.48D+00
 E= -2900.40253726251     Delta-E=        0.000000000135 Rises=F Damp=F
 DIIS: error= 2.45D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40253726276     IErMin=20 ErrMin= 2.45D-09
 ErrMax= 2.45D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-14 BMatP= 9.08D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.767D-05 0.295D-04-0.383D-04-0.511D-04 0.601D-04 0.324D-03
 Coeff-Com: -0.892D-04-0.300D-02-0.129D-02 0.368D-02 0.529D-02-0.201D-02
 Coeff-Com: -0.194D-01-0.108D-01 0.409D-01 0.289D-01-0.907D-01-0.132D+00
 Coeff-Com:  0.100D+00 0.108D+01
 Coeff:      0.767D-05 0.295D-04-0.383D-04-0.511D-04 0.601D-04 0.324D-03
 Coeff:     -0.892D-04-0.300D-02-0.129D-02 0.368D-02 0.529D-02-0.201D-02
 Coeff:     -0.194D-01-0.108D-01 0.409D-01 0.289D-01-0.907D-01-0.132D+00
 Coeff:      0.100D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=2.52D-09 MaxDP=2.14D-07 DE= 1.35D-10 OVMax= 1.19D-07

 Error on total polarization charges =  0.01395
 SCF Done:  E(UBHandHLYP) =  -2900.40253726     A.U. after   25 cycles
            NFock= 25  Conv=0.25D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890746985667D+03 PE=-1.078382379888D+04 EE= 3.034358867932D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 12:39:48 2021, MaxMem=  4294967296 cpu:      5330.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.15339109D+03


 **** Warning!!: The largest beta MO coefficient is  0.14885502D+03

 Leave Link  801 at Wed May 26 12:39:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 12:39:49 2021, MaxMem=  4294967296 cpu:        11.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 12:39:49 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     278
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 12:47:07 2021, MaxMem=  4294967296 cpu:      6974.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 1.82D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.15D+01 4.40D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.50D-01 8.89D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.91D-03 4.00D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.93D-05 6.39D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.57D-07 3.00D-05.
     96 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.21D-09 2.50D-06.
     36 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.75D-11 2.14D-07.
      5 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.27D-13 1.61D-08.
      2 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.27D-15 2.45D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.55 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 13:19:14 2021, MaxMem=  4294967296 cpu:     30801.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     278
 Leave Link  701 at Wed May 26 13:19:27 2021, MaxMem=  4294967296 cpu:       207.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 13:19:27 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 13:24:47 2021, MaxMem=  4294967296 cpu:      5112.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.14608753D+00-6.70040081D+00 5.39555134D-01
 Polarizability= 1.89454448D+02 2.13831307D+00 1.69629641D+02
                 1.09622092D+01 3.29779247D+00 1.64569473D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000124236    0.000012228    0.000143128
      2        6           0.000185460    0.000121315    0.000183026
      3        6          -0.000101240   -0.000085043   -0.000124254
      4        1          -0.000031316    0.000031539    0.000004373
      5        1           0.000230949    0.000146943    0.000010513
      6        1          -0.000070719    0.000056631   -0.000106234
      7        7          -0.000374641    0.000046440    0.000331166
      8        1           0.000109389    0.000194828   -0.000058473
      9        1          -0.000087191   -0.000166599    0.000076326
     10        1           0.000223435   -0.000145008   -0.000354219
     11        8          -0.000023039   -0.000000296    0.000017736
     12        1          -0.000378001   -0.000178596   -0.000058720
     13        8           0.000207658    0.000155094   -0.000144022
     14       29           0.000049166   -0.000099065   -0.000065676
     15       17          -0.000071582    0.000047683    0.000117240
     16        6           0.000025935    0.000048569   -0.000012531
     17        6          -0.000121762   -0.000116541    0.000000558
     18        6           0.000029782    0.000020467    0.000017796
     19        1           0.000033707   -0.000066948   -0.000021701
     20        1          -0.000033242    0.000004173   -0.000004636
     21        1          -0.000012839   -0.000018186    0.000006595
     22        7           0.000069474    0.000174215   -0.000012262
     23        1           0.000009103   -0.000025185    0.000013736
     24        1           0.000157678    0.000131203    0.000003716
     25        1           0.000056553    0.000015167    0.000020497
     26        8           0.000000849   -0.000012216   -0.000007445
     27        1          -0.000016624   -0.000057208   -0.000016811
     28        8          -0.000074786   -0.000032484   -0.000000070
     29        8           0.000158969    0.000108564   -0.000017724
     30        8           0.000140875   -0.000241746    0.000397938
     31        1          -0.000124774   -0.000087638    0.000029024
     32        1          -0.000171851    0.000378852   -0.000268178
     33        1           0.000187516   -0.000280666    0.000020303
     34        1          -0.000058656   -0.000080484   -0.000120717
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000397938 RMS     0.000136903
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 13:24:47 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000460683 RMS     0.000126883
 Search for a local minimum.
 Step number   4 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12688D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.92D-05 DEPred=-5.89D-04 R= 1.18D-01
 Trust test= 1.18D-01 RLast= 1.23D+00 DXMaxT set to 5.05D-01
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00031   0.00021   0.00030   0.00128   0.00152
     Eigenvalues ---    0.00216   0.00244   0.00254   0.00259   0.00266
     Eigenvalues ---    0.00444   0.00518   0.00653   0.00759   0.00843
     Eigenvalues ---    0.00938   0.00956   0.01073   0.01325   0.01398
     Eigenvalues ---    0.01466   0.01803   0.01888   0.02321   0.02630
     Eigenvalues ---    0.02865   0.03079   0.03116   0.03319   0.03641
     Eigenvalues ---    0.03823   0.04012   0.04083   0.04251   0.04522
     Eigenvalues ---    0.04689   0.04768   0.04844   0.04882   0.05025
     Eigenvalues ---    0.05059   0.05626   0.05817   0.06008   0.06177
     Eigenvalues ---    0.06751   0.06948   0.07352   0.08668   0.09840
     Eigenvalues ---    0.10714   0.12813   0.13311   0.13768   0.14126
     Eigenvalues ---    0.14841   0.15366   0.15815   0.16008   0.16906
     Eigenvalues ---    0.17542   0.17808   0.19943   0.20687   0.24002
     Eigenvalues ---    0.24172   0.25907   0.29496   0.30114   0.31051
     Eigenvalues ---    0.33610   0.33816   0.35563   0.35951   0.36020
     Eigenvalues ---    0.36112   0.36274   0.36286   0.36628   0.36955
     Eigenvalues ---    0.37277   0.42358   0.47248   0.47677   0.48259
     Eigenvalues ---    0.48654   0.50632   0.55006   0.55264   0.56144
     Eigenvalues ---    0.57186   0.57831   0.58300   0.60276   0.81533
     Eigenvalues ---    0.90826
 Eigenvalue     1 is  -3.07D-04 should be greater than     0.000000 Eigenvector:
                          D77       D53       D55       D54       D43
   1                   -0.90299   0.16965   0.16702   0.16403   0.15702
                          D41       D42       A33       A65       A68
   1                    0.15664   0.15552  -0.15527   0.02679  -0.01766
 RFO step:  Lambda=-4.18763452D-04 EMin=-3.06968981D-04
 Quintic linear search produced a step of -0.31753.
 Iteration  1 RMS(Cart)=  0.15109553 RMS(Int)=  0.03974264
 Iteration  2 RMS(Cart)=  0.03433464 RMS(Int)=  0.02507460
 Iteration  3 RMS(Cart)=  0.02324537 RMS(Int)=  0.01125096
 Iteration  4 RMS(Cart)=  0.01845324 RMS(Int)=  0.00151032
 Iteration  5 RMS(Cart)=  0.00149299 RMS(Int)=  0.00018247
 Iteration  6 RMS(Cart)=  0.00000550 RMS(Int)=  0.00018245
 Iteration  7 RMS(Cart)=  0.00000000 RMS(Int)=  0.00018245
 ITry= 1 IFail=0 DXMaxC= 1.81D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86391  -0.00024  -0.00039   0.00027  -0.00011   2.86380
    R2        2.46282   0.00020  -0.00014   0.00010  -0.00004   2.46278
    R3        2.30346   0.00004   0.00011   0.00017   0.00029   2.30375
    R4        2.88031  -0.00010  -0.00015  -0.00019  -0.00034   2.87997
    R5        2.77316   0.00016   0.00000   0.00025   0.00025   2.77341
    R6        2.05703   0.00009   0.00011   0.00027   0.00039   2.05742
    R7        2.04914  -0.00004  -0.00005  -0.00001  -0.00006   2.04908
    R8        2.05204  -0.00009   0.00013  -0.00031  -0.00018   2.05186
    R9        2.05171  -0.00006   0.00004  -0.00007  -0.00003   2.05169
   R10        1.90616   0.00007  -0.00009   0.00016   0.00007   1.90623
   R11        1.91413  -0.00028  -0.00048  -0.00036  -0.00104   1.91309
   R12        3.91230   0.00008  -0.00002  -0.00123  -0.00150   3.91080
   R13        4.53530   0.00015   0.04822   0.00780   0.05613   4.59144
   R14        1.81276   0.00037   0.00018   0.00015   0.00033   1.81309
   R15        3.85059   0.00016  -0.00145   0.00498   0.00352   3.85411
   R16        4.34799  -0.00006   0.00042  -0.00292  -0.00250   4.34549
   R17        3.87506   0.00007  -0.00219   0.00242   0.00022   3.87529
   R18        4.53760  -0.00002  -0.00997   0.00262  -0.00717   4.53044
   R19        4.39588   0.00005   0.00232   0.02209   0.02441   4.42029
   R20        2.86081   0.00002  -0.00007   0.00039   0.00032   2.86113
   R21        2.48418   0.00000   0.00001  -0.00015  -0.00014   2.48405
   R22        2.28602   0.00006  -0.00058   0.00069   0.00011   2.28612
   R23        2.87758   0.00006  -0.00017   0.00018   0.00002   2.87759
   R24        2.78409  -0.00018  -0.00021   0.00003  -0.00018   2.78391
   R25        2.05470  -0.00001   0.00009   0.00016   0.00024   2.05495
   R26        2.05340   0.00004  -0.00002  -0.00011  -0.00013   2.05327
   R27        2.05012  -0.00001   0.00003  -0.00012  -0.00009   2.05003
   R28        2.04696  -0.00002  -0.00001  -0.00004  -0.00005   2.04692
   R29        1.91102  -0.00017   0.00005  -0.00012  -0.00007   1.91095
   R30        1.90887   0.00004  -0.00002   0.00006   0.00003   1.90890
   R31        1.81871  -0.00001   0.00002   0.00000   0.00002   1.81873
   R32        1.80398   0.00008   0.00007   0.00014   0.00021   1.80419
   R33        1.81822   0.00000  -0.00007  -0.00014  -0.00021   1.81801
   R34        1.80783   0.00032   0.00017   0.00028   0.00044   1.80827
   R35        1.80773   0.00019   0.00010   0.00022   0.00032   1.80805
    A1        2.09795  -0.00032  -0.00005   0.00162   0.00159   2.09954
    A2        2.11555  -0.00003  -0.00040  -0.00123  -0.00167   2.11388
    A3        2.06926   0.00035   0.00043  -0.00046  -0.00001   2.06925
    A4        1.99454  -0.00034   0.00029   0.00244   0.00273   1.99728
    A5        1.86289   0.00019  -0.00028   0.00016  -0.00014   1.86274
    A6        1.83491   0.00000  -0.00145  -0.00223  -0.00367   1.83123
    A7        1.97765   0.00025   0.00161   0.00037   0.00199   1.97965
    A8        1.91003  -0.00005  -0.00010   0.00061   0.00050   1.91053
    A9        1.87493  -0.00005  -0.00034  -0.00180  -0.00213   1.87280
   A10        1.89947   0.00010   0.00025   0.00102   0.00127   1.90074
   A11        1.95903  -0.00043  -0.00156   0.00052  -0.00104   1.95799
   A12        1.94276   0.00016   0.00105   0.00022   0.00128   1.94404
   A13        1.86479   0.00012  -0.00054  -0.00105  -0.00159   1.86320
   A14        1.89656  -0.00002   0.00028  -0.00032  -0.00004   1.89652
   A15        1.89871   0.00007   0.00050  -0.00046   0.00003   1.89874
   A16        1.90724   0.00007  -0.00040  -0.00084  -0.00122   1.90602
   A17        1.92575   0.00014  -0.00003   0.00112   0.00129   1.92704
   A18        1.94092  -0.00022  -0.00195  -0.00238  -0.00439   1.93653
   A19        1.86709  -0.00013  -0.00067  -0.00191  -0.00269   1.86440
   A20        2.00487   0.00007  -0.00344  -0.00050  -0.00389   2.00098
   A21        1.81405   0.00009   0.00689   0.00487   0.01166   1.82571
   A22        1.94041  -0.00004  -0.01278  -0.00390  -0.01639   1.92402
   A23        1.98625   0.00009  -0.00065   0.00243   0.00177   1.98802
   A24        2.01708  -0.00006  -0.00027  -0.00113  -0.00149   2.01559
   A25        1.37661   0.00006   0.00037  -0.00012   0.00032   1.37693
   A26        1.68584   0.00012   0.00035   0.00867   0.00887   1.69471
   A27        1.41837  -0.00004   0.01062   0.00008   0.01082   1.42919
   A28        1.61646  -0.00019  -0.00176  -0.01212  -0.01393   1.60253
   A29        1.54122   0.00010   0.01868   0.00354   0.02207   1.56329
   A30        1.60838   0.00001   0.00071   0.00385   0.00468   1.61306
   A31        1.68261   0.00006  -0.00587  -0.00174  -0.00756   1.67505
   A32        1.73894  -0.00014  -0.01843   0.00591  -0.01239   1.72655
   A33        1.76377  -0.00046   0.00119  -0.20843  -0.20724   1.55654
   A34        1.97301   0.00000   0.00019   0.00014   0.00033   1.97334
   A35        2.16206  -0.00003  -0.00042   0.00017  -0.00025   2.16181
   A36        2.14746   0.00003   0.00022  -0.00031  -0.00010   2.14737
   A37        1.97667   0.00002   0.00098  -0.00035   0.00063   1.97730
   A38        1.90269  -0.00003  -0.00030   0.00064   0.00034   1.90303
   A39        1.82857   0.00006  -0.00023  -0.00017  -0.00040   1.82817
   A40        1.97014  -0.00004  -0.00019   0.00048   0.00029   1.97043
   A41        1.91069  -0.00003  -0.00006  -0.00054  -0.00060   1.91008
   A42        1.86663   0.00004  -0.00027  -0.00011  -0.00038   1.86625
   A43        1.93909   0.00009  -0.00004   0.00052   0.00049   1.93957
   A44        1.90944  -0.00005  -0.00030   0.00009  -0.00021   1.90923
   A45        1.92989   0.00002   0.00031  -0.00024   0.00007   1.92996
   A46        1.89654  -0.00003  -0.00014  -0.00010  -0.00025   1.89629
   A47        1.89483  -0.00004   0.00012  -0.00035  -0.00023   1.89460
   A48        1.89316   0.00001   0.00005   0.00007   0.00012   1.89327
   A49        1.98629   0.00028   0.00093   0.00025   0.00117   1.98746
   A50        1.93290   0.00006   0.00105   0.00049   0.00154   1.93444
   A51        1.89214  -0.00014  -0.00101  -0.00187  -0.00288   1.88926
   A52        1.91078  -0.00027  -0.00016  -0.00014  -0.00030   1.91048
   A53        1.89260   0.00002  -0.00078   0.00091   0.00013   1.89273
   A54        1.84307   0.00004  -0.00017   0.00037   0.00021   1.84328
   A55        1.91744   0.00000   0.00003   0.00002   0.00005   1.91749
   A56        1.84548  -0.00016  -0.00037  -0.00505  -0.00542   1.84005
   A57        1.10240   0.00000  -0.00272   0.00017  -0.00262   1.09978
   A58        2.15863  -0.00015   0.07509   0.01500   0.08969   2.24832
   A59        2.18387   0.00001  -0.07209  -0.01010  -0.08386   2.10000
   A60        1.99098  -0.00023  -0.01199  -0.00975  -0.02280   1.96818
   A61        2.07697  -0.00003   0.01801  -0.00380   0.01459   2.09156
   A62        1.84320   0.00022   0.00080   0.00244   0.00329   1.84649
   A63        2.99307  -0.00013  -0.00139  -0.01224  -0.01361   2.97946
   A64        3.06245   0.00017   0.00072   0.00855   0.00919   3.07164
   A65        3.18632   0.00000  -0.00827   0.02869   0.02042   3.20674
   A66        3.10266   0.00001   0.00207  -0.00189   0.00016   3.10282
   A67        2.98858   0.00006   0.00063  -0.00847  -0.00786   2.98072
   A68        3.18907  -0.00010  -0.00681  -0.02410  -0.03090   3.15817
    D1       -0.74647   0.00037   0.00932   0.01552   0.02483  -0.72164
    D2       -2.94703   0.00013   0.00722   0.01320   0.02042  -2.92662
    D3        1.34809   0.00011   0.00837   0.01616   0.02452   1.37261
    D4        2.42697   0.00042   0.01028   0.01784   0.02812   2.45509
    D5        0.22641   0.00019   0.00818   0.01552   0.02370   0.25012
    D6       -1.76165   0.00016   0.00933   0.01848   0.02781  -1.73384
    D7        0.02950   0.00019   0.00269   0.00379   0.00648   0.03598
    D8        3.14007   0.00014   0.00174   0.00152   0.00325  -3.13986
    D9        0.10808  -0.00009  -0.00518  -0.01006  -0.01526   0.09282
   D10       -3.00217  -0.00003  -0.00423  -0.00781  -0.01206  -3.01423
   D11       -3.10842  -0.00019   0.00360   0.00496   0.00856  -3.09986
   D12        1.11437  -0.00014   0.00505   0.00529   0.01035   1.12473
   D13       -1.01864  -0.00005   0.00477   0.00535   0.01013  -1.00851
   D14       -0.96916   0.00000   0.00477   0.00743   0.01219  -0.95697
   D15       -3.02955   0.00004   0.00623   0.00776   0.01398  -3.01557
   D16        1.12062   0.00014   0.00594   0.00782   0.01376   1.13438
   D17        1.12275   0.00006   0.00533   0.00581   0.01114   1.13389
   D18       -0.93764   0.00010   0.00678   0.00614   0.01293  -0.92471
   D19       -3.07065   0.00020   0.00650   0.00621   0.01270  -3.05795
   D20       -2.66374  -0.00012  -0.00036  -0.01009  -0.01047  -2.67421
   D21        1.57120  -0.00008   0.00071  -0.00792  -0.00722   1.56398
   D22       -0.43231  -0.00015  -0.00654  -0.01316  -0.01968  -0.45199
   D23        1.40878   0.00000  -0.00165  -0.01362  -0.01529   1.39348
   D24       -0.63947   0.00004  -0.00058  -0.01146  -0.01204  -0.65151
   D25       -2.64298  -0.00002  -0.00783  -0.01669  -0.02450  -2.66748
   D26       -0.70305  -0.00005  -0.00230  -0.01337  -0.01569  -0.71874
   D27       -2.75130  -0.00001  -0.00122  -0.01121  -0.01244  -2.76374
   D28        1.52837  -0.00008  -0.00848  -0.01644  -0.02490   1.50348
   D29       -1.97070   0.00009  -0.02124  -0.00908  -0.03040  -2.00110
   D30        2.23959   0.00001  -0.02035  -0.00756  -0.02807   2.21152
   D31        0.11157  -0.00005  -0.01963  -0.00858  -0.02829   0.08328
   D32        0.39620   0.00004   0.00367   0.00711   0.01074   0.40694
   D33       -2.59239  -0.00002   0.00304   0.01558   0.01860  -2.57378
   D34        1.96671   0.00015   0.02072   0.01077   0.03128   1.99799
   D35        2.57371   0.00000  -0.00113   0.00359   0.00243   2.57614
   D36       -0.41488  -0.00006  -0.00176   0.01206   0.01029  -0.40458
   D37       -2.13896   0.00011   0.01592   0.00724   0.02297  -2.11599
   D38       -1.67569  -0.00006   0.00068   0.00415   0.00465  -1.67104
   D39        1.61891  -0.00013   0.00005   0.01262   0.01251   1.63142
   D40       -0.10518   0.00004   0.01773   0.00780   0.02519  -0.07999
   D41       -0.31329   0.00001  -0.03852   0.11660   0.07810  -0.23519
   D42        1.86840  -0.00006  -0.04421   0.11282   0.06863   1.93703
   D43       -2.34887  -0.00008  -0.04100   0.11663   0.07556  -2.27331
   D44       -0.10460   0.00004   0.01831   0.00827   0.02655  -0.07806
   D45        1.68003  -0.00019  -0.03054  -0.00950  -0.03905   1.64097
   D46       -1.98893   0.00009  -0.02622   0.00989  -0.01642  -2.00535
   D47       -0.28389  -0.00002   0.00057   0.00116   0.00175  -0.28214
   D48        2.89663  -0.00003  -0.00150   0.00305   0.00160   2.89823
   D49       -1.70514   0.00004  -0.00658   0.00176  -0.00495  -1.71010
   D50        1.66895  -0.00014  -0.00529  -0.00634  -0.01164   1.65732
   D51       -0.43610  -0.00006  -0.00679  -0.00638  -0.01318  -0.44928
   D52       -2.48392  -0.00007  -0.00691  -0.01012  -0.01702  -2.50095
   D53       -0.70740  -0.00001  -0.04258   0.12371   0.08112  -0.62629
   D54        2.28523   0.00004  -0.04214   0.11524   0.07307   2.35831
   D55       -2.25354  -0.00010  -0.06094   0.12156   0.06069  -2.19285
   D56        1.98363  -0.00014  -0.00609  -0.00840  -0.01457   1.96907
   D57       -0.17778  -0.00004  -0.00741  -0.00879  -0.01627  -0.19405
   D58       -2.19217  -0.00003  -0.00720  -0.00842  -0.01570  -2.20787
   D59       -1.17386  -0.00011  -0.00394  -0.00716  -0.01108  -1.18495
   D60        2.94790  -0.00001  -0.00525  -0.00755  -0.01278   2.93512
   D61        0.93351  -0.00001  -0.00505  -0.00718  -0.01221   0.92130
   D62       -2.86459  -0.00017   0.00289  -0.00642  -0.00347  -2.86805
   D63        1.25718  -0.00007   0.00158  -0.00680  -0.00516   1.25202
   D64       -0.75721  -0.00007   0.00179  -0.00643  -0.00459  -0.76180
   D65        0.04821  -0.00003  -0.00837  -0.00372  -0.01205   0.03616
   D66       -1.99457   0.00007  -0.09714  -0.02428  -0.12145  -2.11602
   D67        2.09342   0.00000  -0.10313  -0.01448  -0.11709   1.97633
   D68        1.42706   0.00002  -0.01031  -0.00438  -0.01487   1.41219
   D69       -0.61572   0.00011  -0.09908  -0.02493  -0.12427  -0.73999
   D70       -2.81092   0.00004  -0.10507  -0.01514  -0.11991  -2.93083
   D71        3.04051  -0.00017  -0.01017  -0.01614  -0.02640   3.01411
   D72        0.99772  -0.00007  -0.09895  -0.03670  -0.13579   0.86193
   D73       -1.19748  -0.00014  -0.10493  -0.02690  -0.13144  -1.32891
   D74       -1.61444  -0.00016  -0.01235  -0.01179  -0.02438  -1.63882
   D75        2.62596  -0.00006  -0.10112  -0.03235  -0.13377   2.49219
   D76        0.43077  -0.00014  -0.10711  -0.02255  -0.12942   0.30135
   D77        1.36246  -0.00017   0.18857  -0.93840  -0.74984   0.61262
   D78       -0.74577   0.00003   0.00187   0.00815   0.01003  -0.73575
   D79       -2.95474   0.00010   0.00162   0.00728   0.00890  -2.94584
   D80        1.33546   0.00004   0.00218   0.00720   0.00938   1.34484
   D81        2.43366  -0.00006   0.00222   0.00813   0.01035   2.44401
   D82        0.22469   0.00001   0.00197   0.00726   0.00922   0.23392
   D83       -1.76829  -0.00005   0.00253   0.00718   0.00970  -1.75859
   D84       -3.08402  -0.00010   0.00044  -0.00133  -0.00089  -3.08491
   D85        0.02009  -0.00001   0.00008  -0.00129  -0.00121   0.01888
   D86       -1.06868   0.00004  -0.00074   0.00200   0.00126  -1.06742
   D87        3.12059   0.00005  -0.00035   0.00174   0.00139   3.12198
   D88        1.03658   0.00006  -0.00041   0.00175   0.00134   1.03792
   D89        1.10412  -0.00002  -0.00051   0.00297   0.00246   1.10658
   D90       -0.98980  -0.00001  -0.00011   0.00271   0.00260  -0.98720
   D91       -3.07380   0.00000  -0.00017   0.00272   0.00255  -3.07126
   D92       -3.10206  -0.00002  -0.00101   0.00278   0.00176  -3.10030
   D93        1.08721  -0.00002  -0.00062   0.00252   0.00190   1.08911
   D94       -0.99680  -0.00001  -0.00068   0.00252   0.00185  -0.99495
   D95       -0.59655  -0.00010  -0.00383   0.00384   0.00000  -0.59655
   D96        1.57680  -0.00003  -0.00190   0.00455   0.00266   1.57946
   D97       -2.70367  -0.00011  -0.00260   0.00541   0.00281  -2.70086
   D98       -2.80925  -0.00007  -0.00475   0.00343  -0.00131  -2.81057
   D99       -0.63590   0.00000  -0.00281   0.00415   0.00134  -0.63457
   D100       1.36681  -0.00009  -0.00352   0.00501   0.00150   1.36831
   D101       1.37154  -0.00003  -0.00438   0.00389  -0.00049   1.37105
   D102      -2.73830   0.00004  -0.00244   0.00461   0.00217  -2.73613
   D103      -0.73558  -0.00005  -0.00315   0.00547   0.00232  -0.73326
         Item               Value     Threshold  Converged?
 Maximum Force            0.000461     0.000450     NO 
 RMS     Force            0.000127     0.000300     YES
 Maximum Displacement     1.807547     0.001800     NO 
 RMS     Displacement     0.195358     0.001200     NO 
 Predicted change in Energy=-3.260539D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 13:24:47 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.289254    0.694041   -0.676741
      2          6           0       -2.241518   -0.790308   -0.978464
      3          6           0       -3.606655   -1.464734   -1.043022
      4          1           0       -3.466534   -2.525238   -1.220412
      5          1           0       -4.211891   -1.087720   -1.861865
      6          1           0       -4.155484   -1.337261   -0.114962
      7          7           0       -1.338954   -1.393325    0.009298
      8          1           0       -1.754406   -0.863509   -1.949398
      9          1           0       -0.931982   -2.230060   -0.380310
     10          1           0       -1.854975   -1.674883    0.833511
     11          8           0       -3.191270    1.450011   -1.236503
     12          1           0       -3.802430    0.972696   -1.801470
     13          8           0       -1.469427    1.213676    0.060856
     14         29           0        0.033484   -0.007403    0.701022
     15         17           0        1.269869    1.782818    1.445547
     16          6           0        2.205208   -0.645628   -1.254359
     17          6           0        2.724827   -1.105559    0.091298
     18          6           0        3.640576   -2.318794    0.000461
     19          1           0        3.118057   -3.173243   -0.420811
     20          1           0        3.990459   -2.581099    0.993252
     21          1           0        4.501046   -2.100696   -0.620269
     22          7           0        1.584817   -1.314699    1.000637
     23          1           0        3.285412   -0.257010    0.476287
     24          1           0        1.267430   -2.272109    0.928387
     25          1           0        1.910060   -1.207093    1.950917
     26          8           0        3.124821   -0.659236   -2.193528
     27          1           0        2.759907   -0.311941   -3.013586
     28          8           0        1.073315   -0.263599   -1.445147
     29          8           0        0.221630    3.583429   -1.113072
     30          8           0       -1.153299   -0.361893    2.753685
     31          1           0       -0.679724    3.332777   -1.303485
     32          1           0       -1.536987    0.442017    3.103201
     33          1           0       -0.712946   -0.782569    3.491621
     34          1           0        0.488209    3.034569   -0.369280
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515457   0.000000
     3  C    2.555390   1.524013   0.000000
     4  H    3.470638   2.137565   1.084329   0.000000
     5  H    2.876757   2.179729   1.085797   1.741688   0.000000
     6  H    2.815067   2.169805   1.085706   1.762941   1.765537
     7  N    2.393913   1.467626   2.500989   2.705552   3.442153
     8  H    2.081269   1.088738   2.147979   2.494824   2.469244
     9  H    3.237348   2.036064   2.859857   2.686421   3.775943
    10  H    2.842756   2.053081   2.575639   2.745692   3.628342
    11  O    1.303249   2.446966   2.950546   3.984800   2.805856
    12  H    1.905877   2.494388   2.560203   3.561741   2.101576
    13  O    1.219092   2.385846   3.600024   4.428269   4.063790
    14  Cu   2.790227   2.934152   4.291400   4.720332   5.075302
    15  Cl   4.284495   4.982635   6.365536   6.935431   7.016314
    16  C    4.725309   4.457626   5.873104   5.975177   6.460934
    17  C    5.382328   5.090026   6.442310   6.486064   7.206471
    18  C    6.685706   6.155778   7.371610   7.214164   8.163642
    19  H    6.652849   5.891893   6.966197   6.664542   7.755913
    20  H    7.276690   6.777325   7.944106   7.778829   8.812515
    21  H    7.343154   6.878052   8.143585   8.001422   8.859061
    22  N    4.675154   4.339663   5.581258   5.649303   6.468947
    23  H    5.771557   5.740006   7.160131   7.322050   7.897252
    24  H    4.901477   4.259640   5.319305   5.204981   6.261888
    25  H    5.305953   5.098096   6.282053   6.379859   7.213172
    26  O    5.783096   5.503740   6.876427   6.919167   7.356693
    27  H    5.653925   5.420776   6.763517   6.847096   7.108746
    28  O    3.579719   3.388707   4.848355   5.076982   5.365280
    29  O    3.852724   5.021434   6.335979   7.136518   6.483551
    30  O    3.764733   3.911099   4.652977   5.081788   5.584363
    31  H    3.153778   4.420936   5.625911   6.487646   5.685841
    32  H    3.862303   4.321455   5.011027   5.587610   5.843551
    33  H    4.694717   4.724220   5.422351   5.729084   6.402777
    34  H    3.645120   4.738376   6.120912   6.875745   6.427443
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.819827   0.000000
     8  H    3.058557   2.071182   0.000000
     9  H    3.355363   1.008734   2.237382   0.000000
    10  H    2.511161   1.012364   2.900521   1.622806   0.000000
    11  O    3.155384   3.614921   2.815168   4.402314   3.979397
    12  H    2.881815   3.865961   2.754621   4.529549   4.212527
    13  O    3.708516   2.610773   2.904657   3.513231   3.014866
    14  Cu   4.470102   2.069505   3.309712   2.653603   2.522761
    15  Cl   6.450158   4.353924   5.260698   4.927991   4.700525
    16  C    6.498845   3.836269   4.026052   3.621650   4.680134
    17  C    6.887301   4.074782   4.928140   3.854759   4.674356
    18  C    7.858453   5.064809   5.918246   4.589243   5.595505
    19  H    7.507914   4.818511   5.604672   4.158612   5.343169
    20  H    8.314545   5.548118   6.679280   5.122531   5.917419
    21  H    8.704808   5.916276   6.513670   5.439863   6.534050
    22  N    5.847746   3.088264   4.478470   3.013168   3.462635
    23  H    7.542112   4.784773   5.625971   4.734247   5.344301
    24  H    5.600938   2.900038   4.404236   2.559662   3.180424
    25  H    6.409027   3.789546   5.362725   3.815532   3.955113
    26  O    7.601512   5.031561   4.889599   4.713055   5.915477
    27  H    7.568086   5.206523   4.670733   4.923755   6.160755
    28  O    5.501134   3.034919   2.934309   3.003675   3.969747
    29  O    6.660971   5.335093   4.937552   5.971969   5.979241
    30  O    4.265395   2.937683   4.767802   3.655264   2.429683
    31  H    5.941611   4.949144   4.379608   5.644558   5.569975
    32  H    4.514303   3.602768   5.223067   4.431803   3.119916
    33  H    5.016592   3.590471   5.540386   4.139451   3.027541
    34  H    6.382904   4.805007   4.766667   5.452832   5.395939
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959444   0.000000
    13  O    2.168810   2.994868   0.000000
    14  Cu   4.034488   4.683727   2.039507   0.000000
    15  Cl   5.215929   6.076811   3.121704   2.299534   0.000000
    16  C    5.789127   6.245800   4.323164   2.991192   3.749894
    17  C    6.579833   7.106814   4.792864   2.970023   3.506225
    18  C    7.899879   8.335419   6.212417   4.341017   4.952954
    19  H    7.864314   8.184630   6.365695   4.560224   5.609068
    20  H    8.532226   9.009387   6.714167   4.729372   5.162360
    21  H    8.494645   8.932452   6.862619   5.107523   5.458002
    22  N    5.954782   6.488946   4.074835   2.050714   3.145115
    23  H    6.913391   7.545718   4.994396   3.269227   3.027009
    24  H    6.198462   6.609415   4.515938   2.589056   4.087774
    25  H    6.575973   7.173872   4.566551   2.554023   3.099163
    26  O    6.727393   7.127672   5.449510   4.284818   4.758922
    27  H    6.455928   6.795865   5.446739   4.617839   5.147047
    28  O    4.600725   5.042646   3.303925   2.398525   3.547192
    29  O    4.026735   4.845913   3.139030   4.027457   3.299627
    30  O    4.833003   5.435850   3.135870   2.397403   3.490379
    31  H    3.139611   3.945791   2.641145   3.960241   3.709509
    32  H    4.752445   5.428596   3.139409   2.904966   3.524770
    33  H    5.786334   6.375162   4.040719   2.990901   3.833952
    34  H    4.098959   4.971124   2.707953   3.256672   2.339118
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514045   0.000000
    18  C    2.536600   1.522757   0.000000
    19  H    2.813704   2.166150   1.086545   0.000000
    20  H    3.461925   2.143027   1.084830   1.763886   0.000000
    21  H    2.791087   2.156752   1.083181   1.761477   1.759243
    22  N    2.432601   1.473180   2.496939   2.797414   2.718628
    23  H    2.076776   1.087431   2.145578   3.055685   2.483090
    24  H    2.879105   2.045865   2.548539   2.461138   2.741272
    25  H    3.267437   2.032815   2.834580   3.309093   2.670782
    26  O    1.314500   2.362124   2.798879   3.076166   3.820792
    27  H    1.874545   3.204897   3.726596   3.877861   4.766349
    28  O    1.209764   2.407707   3.592275   3.700847   4.452677
    29  O    4.673272   5.450056   6.911251   7.383843   7.526094
    30  O    5.236839   4.762478   5.864379   6.018770   5.872158
    31  H    4.914565   5.764999   7.232256   7.584889   7.877787
    32  H    5.845966   5.443309   6.637487   6.867183   6.644079
    33  H    5.573033   4.846112   5.788034   5.974867   5.621261
    34  H    4.156357   4.728134   6.223554   6.742084   6.757069
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427757   0.000000
    23  H    2.465639   2.070186   0.000000
    24  H    3.589428   1.011232   2.887433   0.000000
    25  H    3.758022   1.010145   2.229077   1.610218   0.000000
    26  O    2.539084   3.606096   2.704715   3.974621   4.353414
    27  H    3.458204   4.301203   3.529643   4.648537   5.115645
    28  O    3.975512   2.710776   2.930073   3.115358   3.622648
    29  O    7.132008   5.506152   5.163506   6.288766   5.931941
    30  O    6.810184   3.387963   4.989959   3.583373   3.277646
    31  H    7.538553   5.660049   5.637061   6.339354   6.156990
    32  H    7.535746   4.153612   5.535779   4.467779   3.991173
    33  H    6.769846   3.430434   5.035407   3.565219   3.071506
    34  H    6.522025   4.689921   4.401570   5.518329   5.039511
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962430   0.000000
    28  O    2.219297   2.303678   0.000000
    29  O    5.253200   5.022819   3.954146   0.000000
    30  O    6.547184   6.969726   4.753699   5.692785   0.000000
    31  H    5.585956   5.295231   4.003390   0.954736   5.507766
    32  H    7.141467   7.513111   5.291412   5.544201   0.956896
    33  H    6.860363   7.389176   5.275580   6.413936   0.956781
    34  H    4.891196   4.832401   3.518203   0.962049   4.897286
                   31         32         33         34
    31  H    0.000000
    32  H    5.339501   0.000000
    33  H    6.319036   1.526278   0.000000
    34  H    1.525035   4.783395   5.560565   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.88D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.496405    0.033687   -0.588211
      2          6           0       -2.132029   -1.435236   -0.666329
      3          6           0       -3.313276   -2.386584   -0.517309
      4          1           0       -2.947958   -3.407168   -0.544148
      5          1           0       -4.024851   -2.287353   -1.331415
      6          1           0       -3.833002   -2.228220    0.422671
      7          7           0       -1.072601   -1.660891    0.323933
      8          1           0       -1.686516   -1.561555   -1.651678
      9          1           0       -0.507377   -2.443965    0.032622
     10          1           0       -1.473746   -1.906521    1.220387
     11          8           0       -3.569622    0.477173   -1.179803
     12          1           0       -4.084137   -0.205829   -1.614907
     13          8           0       -1.780184    0.830364   -0.006387
     14         29           0       -0.014215    0.080390    0.685334
     15         17           0        0.823761    2.190681    1.049096
     16          6           0        2.152012   -0.392636   -1.322386
     17          6           0        2.823241   -0.503309    0.030217
     18          6           0        3.981861   -1.491265    0.048382
     19          1           0        3.644650   -2.494905   -0.195696
     20          1           0        4.427261   -1.505887    1.037453
     21          1           0        4.741992   -1.199785   -0.666126
     22          7           0        1.802359   -0.798314    1.050527
     23          1           0        3.197147    0.496800    0.236329
     24          1           0        1.704091   -1.799923    1.149083
     25          1           0        2.139080   -0.468953    1.944134
     26          8           0        3.006744   -0.364070   -2.320648
     27          1           0        2.535729   -0.242388   -3.151075
     28          8           0        0.955746   -0.297600   -1.475505
     29          8           0       -0.718243    3.280122   -1.656986
     30          8           0       -0.995031   -0.176463    2.857791
     31          1           0       -1.548570    2.815115   -1.733455
     32          1           0       -1.532109    0.573372    3.112635
     33          1           0       -0.437976   -0.366230    3.612183
     34          1           0       -0.301433    2.930802   -0.863397
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4661159      0.2869082      0.2704350
 Leave Link  202 at Wed May 26 13:24:47 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1972.1532618912 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2585
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       5.57%
 GePol: Cavity surface area                          =    342.639 Ang**2
 GePol: Cavity volume                                =    362.026 Ang**3
 Leave Link  301 at Wed May 26 13:24:47 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.74D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  7.96D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 13:24:48 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 13:24:48 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997897    0.052111   -0.015677   -0.035218 Ang=   7.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97795796284    
 Leave Link  401 at Wed May 26 13:24:52 2021, MaxMem=  4294967296 cpu:        54.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20046675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2549.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.06D-15 for   1304    219.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   2549.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.40D-08 for    933    902.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for    184.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.46D-15 for    607    307.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    499.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.82D-16 for   2582   2428.
 E= -2900.31458625709    
 DIIS: error= 2.12D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.31458625709     IErMin= 1 ErrMin= 2.12D-02
 ErrMax= 2.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-01 BMatP= 4.13D-01
 IDIUse=3 WtCom= 7.88D-01 WtEn= 2.12D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.28D-02 MaxDP=9.90D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.39D-02    CP:  1.56D+00
 E= -2897.89479748687     Delta-E=        2.419788770218 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.97D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.31458625709     IErMin= 1 ErrMin= 2.12D-02
 ErrMax= 6.97D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D+01 BMatP= 4.13D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D+00 0.177D-01
 Coeff:      0.982D+00 0.177D-01
 Gap=    -0.337 Goal=   None    Shift=    0.000
 Gap=     0.440 Goal=   None    Shift=    0.000
 RMSDP=1.07D-01 MaxDP=2.37D+01 DE= 2.42D+00 OVMax= 5.66D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.63D-03    CP:  1.09D+00  2.67D-02
 E= -2900.39530880858     Delta-E=       -2.500511321705 Rises=F Damp=F
 DIIS: error= 4.30D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.39530880858     IErMin= 3 ErrMin= 4.30D-03
 ErrMax= 4.30D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.08D-02 BMatP= 4.13D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-03 0.327D-01 0.967D+00
 Coeff:      0.302D-03 0.327D-01 0.967D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.91D-03 MaxDP=3.20D-01 DE=-2.50D+00 OVMax= 3.62D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.32D-03    CP:  1.07D+00  3.05D-02  9.85D-01
 E= -2900.40087993663     Delta-E=       -0.005571128057 Rises=F Damp=F
 DIIS: error= 2.11D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40087993663     IErMin= 4 ErrMin= 2.11D-03
 ErrMax= 2.11D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.67D-03 BMatP= 4.08D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-01 0.148D-01 0.388D+00 0.632D+00
 Coeff:     -0.344D-01 0.148D-01 0.388D+00 0.632D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.59D-04 MaxDP=5.41D-02 DE=-5.57D-03 OVMax= 1.57D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.34D-04    CP:  1.07D+00  3.15D-02  9.76D-01  9.56D-01
 E= -2900.40261094815     Delta-E=       -0.001731011518 Rises=F Damp=F
 DIIS: error= 6.37D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40261094815     IErMin= 5 ErrMin= 6.37D-04
 ErrMax= 6.37D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.91D-04 BMatP= 9.67D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-02-0.359D-03-0.991D-02 0.220D+00 0.797D+00
 Coeff:     -0.595D-02-0.359D-03-0.991D-02 0.220D+00 0.797D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.87D-04 MaxDP=3.99D-02 DE=-1.73D-03 OVMax= 4.94D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.96D-04    CP:  1.07D+00  3.09D-02  9.82D-01  1.00D+00  9.22D-01
 E= -2900.40280154775     Delta-E=       -0.000190599600 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40280154775     IErMin= 6 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.53D-05 BMatP= 8.91D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-02-0.792D-03-0.127D-02 0.295D-01 0.996D-01 0.874D+00
 Coeff:     -0.148D-02-0.792D-03-0.127D-02 0.295D-01 0.996D-01 0.874D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=2.74D-02 DE=-1.91D-04 OVMax= 1.56D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.34D-05    CP:  1.07D+00  3.16D-02  9.83D-01  9.85D-01  8.90D-01
                    CP:  1.06D+00
 E= -2900.40281920552     Delta-E=       -0.000017657767 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40281920552     IErMin= 7 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-05 BMatP= 4.53D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-03-0.340D-03 0.418D-02-0.145D-01-0.825D-01 0.320D+00
 Coeff-Com:  0.773D+00
 Coeff:     -0.234D-03-0.340D-03 0.418D-02-0.145D-01-0.825D-01 0.320D+00
 Coeff:      0.773D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.50D-05 MaxDP=5.19D-03 DE=-1.77D-05 OVMax= 1.44D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.26D-05    CP:  1.07D+00  3.16D-02  9.84D-01  9.81D-01  8.63D-01
                    CP:  1.07D+00  1.13D+00
 E= -2900.40282715580     Delta-E=       -0.000007950279 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40282715580     IErMin= 8 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.48D-06 BMatP= 1.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.652D-04-0.114D-04 0.228D-02-0.981D-02-0.517D-01-0.443D-01
 Coeff-Com:  0.346D+00 0.758D+00
 Coeff:      0.652D-04-0.114D-04 0.228D-02-0.981D-02-0.517D-01-0.443D-01
 Coeff:      0.346D+00 0.758D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=1.75D-03 DE=-7.95D-06 OVMax= 1.38D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.80D-06    CP:  1.07D+00  3.16D-02  9.84D-01  9.79D-01  8.53D-01
                    CP:  1.10D+00  1.23D+00  1.23D+00
 E= -2900.40283215233     Delta-E=       -0.000004996532 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40283215233     IErMin= 9 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.56D-06 BMatP= 5.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-04 0.593D-04-0.766D-03 0.211D-02 0.120D-01-0.810D-01
 Coeff-Com: -0.113D+00 0.145D+00 0.104D+01
 Coeff:      0.390D-04 0.593D-04-0.766D-03 0.211D-02 0.120D-01-0.810D-01
 Coeff:     -0.113D+00 0.145D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.01D-03 DE=-5.00D-06 OVMax= 1.68D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.52D-06    CP:  1.07D+00  3.16D-02  9.84D-01  9.80D-01  8.52D-01
                    CP:  1.11D+00  1.28D+00  1.39D+00  1.81D+00
 E= -2900.40283688949     Delta-E=       -0.000004737163 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40283688949     IErMin=10 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-06 BMatP= 2.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.963D-06-0.991D-07 0.233D-03 0.546D-02 0.280D-01 0.638D-01
 Coeff-Com: -0.290D+00-0.800D+00-0.428D+00 0.242D+01
 Coeff:     -0.963D-06-0.991D-07 0.233D-03 0.546D-02 0.280D-01 0.638D-01
 Coeff:     -0.290D+00-0.800D+00-0.428D+00 0.242D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.20D-05 MaxDP=4.64D-03 DE=-4.74D-06 OVMax= 4.61D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  1.07D+00  3.17D-02  9.84D-01  9.74D-01  8.42D-01
                    CP:  1.13D+00  1.41D+00  1.93D+00  3.00D+00  3.00D+00
 E= -2900.40284647252     Delta-E=       -0.000009583030 Rises=F Damp=F
 DIIS: error= 6.81D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40284647252     IErMin=11 ErrMin= 6.81D-05
 ErrMax= 6.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.97D-07 BMatP= 1.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-04-0.434D-04-0.850D-03 0.140D-03 0.372D-02 0.871D-01
 Coeff-Com:  0.406D-01-0.256D+00-0.995D+00 0.614D+00 0.151D+01
 Coeff:     -0.191D-04-0.434D-04-0.850D-03 0.140D-03 0.372D-02 0.871D-01
 Coeff:      0.406D-01-0.256D+00-0.995D+00 0.614D+00 0.151D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.88D-05 MaxDP=4.36D-03 DE=-9.58D-06 OVMax= 4.41D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  1.07D+00  3.17D-02  9.85D-01  9.72D-01  8.40D-01
                    CP:  1.15D+00  1.50D+00  2.19D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00
 E= -2900.40285142756     Delta-E=       -0.000004955042 Rises=F Damp=F
 DIIS: error= 2.83D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40285142756     IErMin=12 ErrMin= 2.83D-05
 ErrMax= 2.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-07 BMatP= 8.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04 0.333D-05-0.934D-03-0.224D-02-0.788D-02 0.197D-01
 Coeff-Com:  0.139D+00 0.194D+00-0.362D+00-0.572D+00 0.605D+00 0.987D+00
 Coeff:      0.102D-04 0.333D-05-0.934D-03-0.224D-02-0.788D-02 0.197D-01
 Coeff:      0.139D+00 0.194D+00-0.362D+00-0.572D+00 0.605D+00 0.987D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=1.19D-03 DE=-4.96D-06 OVMax= 2.16D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.57D-06    CP:  1.07D+00  3.17D-02  9.84D-01  9.71D-01  8.42D-01
                    CP:  1.16D+00  1.52D+00  2.32D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.38D+00
 E= -2900.40285242864     Delta-E=       -0.000001001074 Rises=F Damp=F
 DIIS: error= 6.78D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40285242864     IErMin=13 ErrMin= 6.78D-06
 ErrMax= 6.78D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-07 BMatP= 3.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-04 0.987D-05-0.748D-03-0.101D-02-0.122D-02-0.951D-02
 Coeff-Com:  0.329D-01 0.104D+00 0.112D+00-0.210D+00-0.335D+00 0.281D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.521D-04 0.987D-05-0.748D-03-0.101D-02-0.122D-02-0.951D-02
 Coeff:      0.329D-01 0.104D+00 0.112D+00-0.210D+00-0.335D+00 0.281D+00
 Coeff:      0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.79D-06 MaxDP=4.30D-04 DE=-1.00D-06 OVMax= 7.65D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.97D-06    CP:  1.07D+00  3.17D-02  9.84D-01  9.72D-01  8.46D-01
                    CP:  1.16D+00  1.53D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.52D+00  1.34D+00
 E= -2900.40285256695     Delta-E=       -0.000000138311 Rises=F Damp=F
 DIIS: error= 3.92D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40285256695     IErMin=14 ErrMin= 3.92D-06
 ErrMax= 3.92D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-08 BMatP= 1.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-04 0.248D-05-0.199D-03-0.205D-03 0.711D-03-0.356D-02
 Coeff-Com: -0.963D-02-0.530D-02 0.708D-01 0.520D-01-0.209D+00-0.550D-01
 Coeff-Com:  0.343D+00 0.816D+00
 Coeff:      0.281D-04 0.248D-05-0.199D-03-0.205D-03 0.711D-03-0.356D-02
 Coeff:     -0.963D-02-0.530D-02 0.708D-01 0.520D-01-0.209D+00-0.550D-01
 Coeff:      0.343D+00 0.816D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=4.40D-04 DE=-1.38D-07 OVMax= 1.64D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.27D-07    CP:  1.07D+00  3.17D-02  9.84D-01  9.73D-01  8.47D-01
                    CP:  1.16D+00  1.53D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.53D+00  1.49D+00  1.18D+00
 E= -2900.40285258585     Delta-E=       -0.000000018897 Rises=F Damp=F
 DIIS: error= 3.70D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40285258585     IErMin=15 ErrMin= 3.70D-06
 ErrMax= 3.70D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.81D-09 BMatP= 1.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-05-0.112D-05 0.155D-03 0.137D-03 0.333D-03 0.740D-03
 Coeff-Com: -0.120D-01-0.287D-01-0.269D-02 0.730D-01 0.108D-01-0.956D-01
 Coeff-Com: -0.142D+00 0.339D+00 0.857D+00
 Coeff:     -0.296D-05-0.112D-05 0.155D-03 0.137D-03 0.333D-03 0.740D-03
 Coeff:     -0.120D-01-0.287D-01-0.269D-02 0.730D-01 0.108D-01-0.956D-01
 Coeff:     -0.142D+00 0.339D+00 0.857D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=2.15D-04 DE=-1.89D-08 OVMax= 6.80D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.44D-07    CP:  1.07D+00  3.17D-02  9.84D-01  9.73D-01  8.47D-01
                    CP:  1.16D+00  1.53D+00  2.29D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.52D+00  1.57D+00  1.24D+00  1.58D+00
 E= -2900.40285259705     Delta-E=       -0.000000011206 Rises=F Damp=F
 DIIS: error= 3.32D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40285259705     IErMin=16 ErrMin= 3.32D-06
 ErrMax= 3.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.62D-09 BMatP= 7.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-04-0.921D-06 0.158D-03 0.140D-03-0.279D-03 0.589D-03
 Coeff-Com: -0.195D-03-0.319D-02-0.198D-01-0.702D-02 0.764D-01-0.760D-02
 Coeff-Com: -0.150D+00-0.210D+00 0.201D+00 0.112D+01
 Coeff:     -0.140D-04-0.921D-06 0.158D-03 0.140D-03-0.279D-03 0.589D-03
 Coeff:     -0.195D-03-0.319D-02-0.198D-01-0.702D-02 0.764D-01-0.760D-02
 Coeff:     -0.150D+00-0.210D+00 0.201D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.86D-07 MaxDP=1.35D-04 DE=-1.12D-08 OVMax= 9.26D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.41D-07    CP:  1.07D+00  3.17D-02  9.84D-01  9.73D-01  8.47D-01
                    CP:  1.16D+00  1.53D+00  2.28D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.50D+00  1.61D+00  1.27D+00  2.27D+00
                    CP:  1.71D+00
 E= -2900.40285260775     Delta-E=       -0.000000010696 Rises=F Damp=F
 DIIS: error= 2.75D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40285260775     IErMin=17 ErrMin= 2.75D-06
 ErrMax= 2.75D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-09 BMatP= 4.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05-0.441D-08-0.150D-03-0.617D-04-0.124D-03-0.698D-03
 Coeff-Com:  0.104D-01 0.269D-01 0.266D-02-0.671D-01-0.843D-02 0.844D-01
 Coeff-Com:  0.131D+00-0.329D+00-0.827D+00 0.661D-01 0.191D+01
 Coeff:      0.165D-05-0.441D-08-0.150D-03-0.617D-04-0.124D-03-0.698D-03
 Coeff:      0.104D-01 0.269D-01 0.266D-02-0.671D-01-0.843D-02 0.844D-01
 Coeff:      0.131D+00-0.329D+00-0.827D+00 0.661D-01 0.191D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=1.49D-04 DE=-1.07D-08 OVMax= 1.92D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.46D-07    CP:  1.07D+00  3.17D-02  9.84D-01  9.73D-01  8.47D-01
                    CP:  1.16D+00  1.53D+00  2.28D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.45D+00  1.68D+00  1.26D+00  3.00D+00
                    CP:  3.00D+00  2.63D+00
 E= -2900.40285262271     Delta-E=       -0.000000014958 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40285262271     IErMin=18 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-09 BMatP= 2.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-04 0.626D-06-0.154D-03-0.109D-03 0.242D-03 0.764D-04
 Coeff-Com:  0.218D-02 0.528D-02 0.700D-02-0.106D-03-0.477D-01 0.179D-01
 Coeff-Com:  0.103D+00 0.839D-01-0.242D+00-0.700D+00 0.261D+00 0.151D+01
 Coeff:      0.107D-04 0.626D-06-0.154D-03-0.109D-03 0.242D-03 0.764D-04
 Coeff:      0.218D-02 0.528D-02 0.700D-02-0.106D-03-0.477D-01 0.179D-01
 Coeff:      0.103D+00 0.839D-01-0.242D+00-0.700D+00 0.261D+00 0.151D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.38D-04 DE=-1.50D-08 OVMax= 1.75D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.67D-07    CP:  1.07D+00  3.17D-02  9.84D-01  9.73D-01  8.47D-01
                    CP:  1.16D+00  1.52D+00  2.27D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00  1.73D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.84D+00
 E= -2900.40285263041     Delta-E=       -0.000000007699 Rises=F Damp=F
 DIIS: error= 7.23D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40285263041     IErMin=19 ErrMin= 7.23D-07
 ErrMax= 7.23D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05 0.108D-06 0.657D-04 0.869D-05-0.164D-04 0.555D-03
 Coeff-Com: -0.391D-02-0.116D-01-0.491D-02 0.273D-01 0.112D-01-0.315D-01
 Coeff-Com: -0.638D-01 0.116D+00 0.351D+00 0.346D-01-0.796D+00-0.109D+00
 Coeff-Com:  0.148D+01
 Coeff:     -0.102D-05 0.108D-06 0.657D-04 0.869D-05-0.164D-04 0.555D-03
 Coeff:     -0.391D-02-0.116D-01-0.491D-02 0.273D-01 0.112D-01-0.315D-01
 Coeff:     -0.638D-01 0.116D+00 0.351D+00 0.346D-01-0.796D+00-0.109D+00
 Coeff:      0.148D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.65D-07 MaxDP=7.46D-05 DE=-7.70D-09 OVMax= 9.35D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.02D-07    CP:  1.07D+00  3.17D-02  9.84D-01  9.73D-01  8.47D-01
                    CP:  1.16D+00  1.52D+00  2.26D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.40D+00  1.75D+00  1.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.59D+00
 E= -2900.40285263255     Delta-E=       -0.000000002144 Rises=F Damp=F
 DIIS: error= 3.45D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40285263255     IErMin=20 ErrMin= 3.45D-07
 ErrMax= 3.45D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-10 BMatP= 4.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-05-0.206D-06 0.771D-04 0.328D-04-0.107D-03 0.278D-03
 Coeff-Com: -0.212D-02-0.643D-02-0.554D-02 0.120D-01 0.206D-01-0.186D-01
 Coeff-Com: -0.609D-01 0.169D-01 0.217D+00 0.257D+00-0.400D+00-0.569D+00
 Coeff-Com:  0.611D+00 0.928D+00
 Coeff:     -0.378D-05-0.206D-06 0.771D-04 0.328D-04-0.107D-03 0.278D-03
 Coeff:     -0.212D-02-0.643D-02-0.554D-02 0.120D-01 0.206D-01-0.186D-01
 Coeff:     -0.609D-01 0.169D-01 0.217D+00 0.257D+00-0.400D+00-0.569D+00
 Coeff:      0.611D+00 0.928D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.59D-07 MaxDP=5.60D-05 DE=-2.14D-09 OVMax= 3.57D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40285263297     Delta-E=       -0.000000000426 Rises=F Damp=F
 DIIS: error= 2.52D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40285263297     IErMin=20 ErrMin= 2.52D-07
 ErrMax= 2.52D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.99D-11 BMatP= 1.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-06-0.125D-04 0.881D-05 0.165D-04-0.165D-03 0.105D-02
 Coeff-Com:  0.326D-02 0.729D-03-0.734D-02-0.163D-02 0.831D-02 0.147D-01
 Coeff-Com: -0.416D-01-0.104D+00 0.332D-01 0.252D+00-0.684D-01-0.475D+00
 Coeff-Com:  0.165D+00 0.122D+01
 Coeff:     -0.276D-06-0.125D-04 0.881D-05 0.165D-04-0.165D-03 0.105D-02
 Coeff:      0.326D-02 0.729D-03-0.734D-02-0.163D-02 0.831D-02 0.147D-01
 Coeff:     -0.416D-01-0.104D+00 0.332D-01 0.252D+00-0.684D-01-0.475D+00
 Coeff:      0.165D+00 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=3.56D-05 DE=-4.26D-10 OVMax= 1.51D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.00D+00
 E= -2900.40285263340     Delta-E=       -0.000000000428 Rises=F Damp=F
 DIIS: error= 1.91D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40285263340     IErMin=20 ErrMin= 1.91D-07
 ErrMax= 1.91D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-11 BMatP= 5.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-04-0.201D-05 0.301D-04-0.235D-04 0.490D-03 0.129D-02
 Coeff-Com:  0.873D-03-0.279D-02-0.338D-02 0.408D-02 0.126D-01-0.809D-02
 Coeff-Com: -0.500D-01-0.492D-01 0.100D+00 0.114D+00-0.162D+00-0.203D+00
 Coeff-Com:  0.812D-01 0.116D+01
 Coeff:     -0.158D-04-0.201D-05 0.301D-04-0.235D-04 0.490D-03 0.129D-02
 Coeff:      0.873D-03-0.279D-02-0.338D-02 0.408D-02 0.126D-01-0.809D-02
 Coeff:     -0.500D-01-0.492D-01 0.100D+00 0.114D+00-0.162D+00-0.203D+00
 Coeff:      0.812D-01 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.22D-08 MaxDP=5.97D-06 DE=-4.28D-10 OVMax= 6.15D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.84D-08    CP:  1.00D+00  1.27D+00
 E= -2900.40285263325     Delta-E=        0.000000000149 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40285263340     IErMin=20 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-11 BMatP= 2.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-05 0.346D-05 0.701D-04-0.341D-03-0.109D-02-0.271D-03
 Coeff-Com:  0.248D-02 0.197D-05-0.227D-02-0.326D-02 0.180D-01 0.361D-01
 Coeff-Com: -0.280D-01-0.101D+00 0.580D-01 0.214D+00-0.113D+00-0.606D+00
 Coeff-Com: -0.461D-02 0.153D+01
 Coeff:     -0.512D-05 0.346D-05 0.701D-04-0.341D-03-0.109D-02-0.271D-03
 Coeff:      0.248D-02 0.197D-05-0.227D-02-0.326D-02 0.180D-01 0.361D-01
 Coeff:     -0.280D-01-0.101D+00 0.580D-01 0.214D+00-0.113D+00-0.606D+00
 Coeff:     -0.461D-02 0.153D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.48D-08 MaxDP=9.10D-06 DE= 1.49D-10 OVMax= 6.69D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.17D-08    CP:  1.00D+00  1.45D+00  2.18D+00
 E= -2900.40285263333     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40285263340     IErMin=20 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-11 BMatP= 1.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.620D-06-0.374D-04-0.409D-04 0.160D-03-0.896D-05-0.103D-03
 Coeff-Com:  0.130D-03-0.525D-04-0.873D-03 0.398D-04 0.322D-02 0.151D-01
 Coeff-Com: -0.107D-01-0.395D-01 0.307D-01 0.885D-01 0.317D-01-0.615D+00
 Coeff-Com: -0.103D+00 0.160D+01
 Coeff:     -0.620D-06-0.374D-04-0.409D-04 0.160D-03-0.896D-05-0.103D-03
 Coeff:      0.130D-03-0.525D-04-0.873D-03 0.398D-04 0.322D-02 0.151D-01
 Coeff:     -0.107D-01-0.395D-01 0.307D-01 0.885D-01 0.317D-01-0.615D+00
 Coeff:     -0.103D+00 0.160D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.62D-08 MaxDP=1.60D-05 DE=-7.55D-11 OVMax= 6.61D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  1.00D+00  1.57D+00  3.00D+00  2.28D+00
 E= -2900.40285263345     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 7.94D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40285263345     IErMin=20 ErrMin= 7.94D-08
 ErrMax= 7.94D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.92D-12 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.416D-04 0.153D-03 0.634D-03 0.197D-03-0.116D-02-0.289D-03
 Coeff-Com:  0.101D-02 0.201D-02-0.117D-01-0.234D-01 0.258D-01 0.704D-01
 Coeff-Com: -0.628D-01-0.158D+00 0.128D+00 0.530D+00-0.236D+00-0.144D+01
 Coeff-Com:  0.632D+00 0.154D+01
 Coeff:     -0.416D-04 0.153D-03 0.634D-03 0.197D-03-0.116D-02-0.289D-03
 Coeff:      0.101D-02 0.201D-02-0.117D-01-0.234D-01 0.258D-01 0.704D-01
 Coeff:     -0.628D-01-0.158D+00 0.128D+00 0.530D+00-0.236D+00-0.144D+01
 Coeff:      0.632D+00 0.154D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=9.73D-08 MaxDP=1.65D-05 DE=-1.26D-10 OVMax= 8.33D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.60D-08    CP:  1.00D+00  1.61D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40285263346     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 3.28D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40285263346     IErMin=20 ErrMin= 3.28D-08
 ErrMax= 3.28D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-12 BMatP= 5.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-03 0.454D-03-0.844D-04-0.113D-02 0.335D-03 0.102D-02
 Coeff-Com:  0.970D-03-0.953D-02-0.168D-01 0.110D-01 0.498D-01-0.181D-01
 Coeff-Com: -0.102D+00 0.198D-01 0.253D+00 0.181D+00-0.587D+00-0.448D+00
 Coeff-Com:  0.568D+00 0.110D+01
 Coeff:      0.225D-03 0.454D-03-0.844D-04-0.113D-02 0.335D-03 0.102D-02
 Coeff:      0.970D-03-0.953D-02-0.168D-01 0.110D-01 0.498D-01-0.181D-01
 Coeff:     -0.102D+00 0.198D-01 0.253D+00 0.181D+00-0.587D+00-0.448D+00
 Coeff:      0.568D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.42D-08 MaxDP=1.35D-05 DE=-2.73D-12 OVMax= 4.56D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  1.00D+00  1.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00
 E= -2900.40285263348     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 1.20D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40285263348     IErMin=20 ErrMin= 1.20D-08
 ErrMax= 1.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-13 BMatP= 1.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-03-0.317D-04 0.184D-03 0.251D-05-0.155D-03-0.174D-03
 Coeff-Com:  0.210D-02 0.438D-02-0.589D-02-0.130D-01 0.143D-01 0.286D-01
 Coeff-Com: -0.305D-01-0.103D+00 0.968D-01 0.279D+00-0.256D+00-0.304D+00
 Coeff-Com:  0.199D+00 0.109D+01
 Coeff:     -0.110D-03-0.317D-04 0.184D-03 0.251D-05-0.155D-03-0.174D-03
 Coeff:      0.210D-02 0.438D-02-0.589D-02-0.130D-01 0.143D-01 0.286D-01
 Coeff:     -0.305D-01-0.103D+00 0.968D-01 0.279D+00-0.256D+00-0.304D+00
 Coeff:      0.199D+00 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.48D-08 MaxDP=5.04D-06 DE=-2.27D-11 OVMax= 1.48D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.90D-09    CP:  1.00D+00  1.67D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00  1.37D+00
 E= -2900.40285263348     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 5.35D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40285263348     IErMin=20 ErrMin= 5.35D-09
 ErrMax= 5.35D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.37D-14 BMatP= 2.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-04-0.412D-04-0.583D-04 0.102D-03 0.342D-03 0.865D-03
 Coeff-Com:  0.704D-03-0.314D-02-0.430D-02 0.639D-02 0.118D-01-0.921D-02
 Coeff-Com: -0.401D-01 0.563D-02 0.107D+00-0.912D-02-0.118D+00-0.712D-01
 Coeff-Com:  0.227D+00 0.895D+00
 Coeff:      0.135D-04-0.412D-04-0.583D-04 0.102D-03 0.342D-03 0.865D-03
 Coeff:      0.704D-03-0.314D-02-0.430D-02 0.639D-02 0.118D-01-0.921D-02
 Coeff:     -0.401D-01 0.563D-02 0.107D+00-0.912D-02-0.118D+00-0.712D-01
 Coeff:      0.227D+00 0.895D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.16D-09 MaxDP=1.22D-06 DE=-9.09D-13 OVMax= 2.21D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.18D-09    CP:  1.00D+00  1.67D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00  1.39D+00  1.01D+00
 E= -2900.40285263356     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 4.24D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40285263356     IErMin=20 ErrMin= 4.24D-09
 ErrMax= 4.24D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-14 BMatP= 6.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-04-0.711D-05 0.205D-04 0.937D-04 0.243D-03 0.959D-04
 Coeff-Com: -0.862D-03-0.918D-03 0.168D-02 0.247D-02-0.175D-02-0.866D-02
 Coeff-Com: -0.325D-02 0.226D-01 0.138D-01-0.227D-01-0.443D-01-0.238D-01
 Coeff-Com:  0.320D+00 0.745D+00
 Coeff:     -0.112D-04-0.711D-05 0.205D-04 0.937D-04 0.243D-03 0.959D-04
 Coeff:     -0.862D-03-0.918D-03 0.168D-02 0.247D-02-0.175D-02-0.866D-02
 Coeff:     -0.325D-02 0.226D-01 0.138D-01-0.227D-01-0.443D-01-0.238D-01
 Coeff:      0.320D+00 0.745D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.03D-09 MaxDP=1.03D-07 DE=-8.19D-11 OVMax= 6.01D-08

 Error on total polarization charges =  0.01415
 SCF Done:  E(UBHandHLYP) =  -2900.40285263     A.U. after   29 cycles
            NFock= 29  Conv=0.10D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890747374014D+03 PE=-1.081096756715D+04 EE= 3.047664078611D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 13:31:27 2021, MaxMem=  4294967296 cpu:      6287.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.15441460D+03


 **** Warning!!: The largest beta MO coefficient is  0.15748823D+03

 Leave Link  801 at Wed May 26 13:31:27 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 13:31:28 2021, MaxMem=  4294967296 cpu:        10.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 13:31:28 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 13:38:54 2021, MaxMem=  4294967296 cpu:      7093.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 1.99D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.13D+01 4.28D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.44D-01 9.77D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.79D-03 4.04D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.93D-05 7.17D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.68D-07 2.91D-05.
     95 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.29D-09 3.00D-06.
     35 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.89D-11 2.06D-07.
      4 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.41D-13 1.61D-08.
      3 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.27D-15 2.29D-09.
      1 vectors produced by pass 10 Test12= 5.85D-14 1.00D-09 XBig12= 5.32D-16 1.64D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.90 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 14:12:10 2021, MaxMem=  4294967296 cpu:     31909.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Wed May 26 14:12:23 2021, MaxMem=  4294967296 cpu:       198.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 14:12:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 14:17:48 2021, MaxMem=  4294967296 cpu:      5196.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.38787422D+00-7.13706026D+00 1.03322713D+00
 Polarizability= 1.90126201D+02 4.66752888D+00 1.70436974D+02
                 1.02240184D+01 4.03091022D+00 1.64142168D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001816259   -0.001368458   -0.000622082
      2        6           0.000120329    0.000045025   -0.000014806
      3        6          -0.000128160   -0.000002583    0.000132417
      4        1           0.000222790   -0.000035988    0.000020783
      5        1           0.000197803    0.000317915   -0.000140582
      6        1          -0.000106325    0.000018864    0.000176256
      7        7           0.000230242    0.000212692    0.000033607
      8        1          -0.000021236   -0.000006709    0.000003615
      9        1          -0.000068279    0.000152135   -0.000052399
     10        1          -0.000086125    0.000050889   -0.000112613
     11        8           0.000810409    0.000032413    0.000383070
     12        1          -0.000236280   -0.000406269   -0.000034966
     13        8           0.000250829    0.000977354   -0.000184575
     14       29           0.000380755   -0.000611708    0.000514697
     15       17           0.000206700   -0.000096221   -0.000174232
     16        6          -0.000011065   -0.000073160   -0.000071638
     17        6           0.000128454    0.000024937   -0.000012004
     18        6           0.000018564    0.000044344    0.000089912
     19        1          -0.000046142   -0.000079965   -0.000001655
     20        1           0.000029391    0.000033896    0.000028616
     21        1          -0.000001118   -0.000001121    0.000017277
     22        7          -0.000212518    0.000193335   -0.000002545
     23        1           0.000000713    0.000044799   -0.000066137
     24        1          -0.000124092   -0.000107152   -0.000025904
     25        1           0.000021940   -0.000063184    0.000001339
     26        8          -0.000027836    0.000048183    0.000046229
     27        1          -0.000008502   -0.000010898    0.000030475
     28        8          -0.000058505   -0.000185583    0.000046495
     29        8           0.000453545    0.000570013   -0.000473051
     30        8          -0.000053560   -0.000183175   -0.000205028
     31        1           0.000326043   -0.000267096    0.000933164
     32        1           0.000023093   -0.000023080    0.000083643
     33        1          -0.000054635    0.000024657   -0.000036229
     34        1          -0.000360963    0.000730899   -0.000311148
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001816259 RMS     0.000340623
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 14:17:48 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005021491 RMS     0.000438931
 Search for a local minimum.
 Step number   5 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43893D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.15D-04 DEPred=-3.26D-04 R= 9.67D-01
 TightC=F SS=  1.41D+00  RLast= 8.99D-01 DXNew= 8.4853D-01 2.6984D+00
 Trust test= 9.67D-01 RLast= 8.99D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  0  1  0
     Eigenvalues ---   -0.00100  -0.00038   0.00066   0.00095   0.00179
     Eigenvalues ---    0.00205   0.00232   0.00270   0.00284   0.00292
     Eigenvalues ---    0.00324   0.00433   0.00483   0.00689   0.00810
     Eigenvalues ---    0.00945   0.01053   0.01211   0.01319   0.01353
     Eigenvalues ---    0.01756   0.01988   0.02271   0.02680   0.02870
     Eigenvalues ---    0.02955   0.03016   0.03225   0.03631   0.03783
     Eigenvalues ---    0.03908   0.04040   0.04207   0.04539   0.04673
     Eigenvalues ---    0.04783   0.04808   0.04890   0.04966   0.05057
     Eigenvalues ---    0.05381   0.05847   0.06029   0.06095   0.06456
     Eigenvalues ---    0.06684   0.07684   0.08545   0.09630   0.10681
     Eigenvalues ---    0.12089   0.13010   0.13314   0.13470   0.14160
     Eigenvalues ---    0.15037   0.15438   0.15924   0.16040   0.16556
     Eigenvalues ---    0.17487   0.17863   0.19950   0.20572   0.24216
     Eigenvalues ---    0.24318   0.25915   0.29239   0.30247   0.30477
     Eigenvalues ---    0.33381   0.33851   0.35561   0.35865   0.36000
     Eigenvalues ---    0.36000   0.36173   0.36210   0.36635   0.36889
     Eigenvalues ---    0.37285   0.42582   0.47230   0.47734   0.47959
     Eigenvalues ---    0.48711   0.50486   0.55028   0.55322   0.56101
     Eigenvalues ---    0.57076   0.57769   0.58390   0.60940   0.81360
     Eigenvalues ---    0.90819
 Eigenvalue     1 is  -1.00D-03 should be greater than     0.000000 Eigenvector:
                          D25       D28       R13       D4        D6
   1                    0.24898   0.23747  -0.22332  -0.21707  -0.20382
                          D24       D22       D1        D23       D27
   1                    0.20271   0.20200  -0.19806   0.19804   0.19120
 Eigenvalue     2 is  -3.84D-04 should be greater than     0.000000 Eigenvector:
                          D76       D70       D73       D67       D75
   1                    0.34332   0.33541   0.33368   0.32472   0.30704
                          D69       D72       D66       A59       A58
   1                    0.29913   0.29740   0.28843   0.22878  -0.22263
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.24083688D-03 EMin=-1.00058247D-03
 Quintic linear search produced a step of -0.19202.
 Iteration  1 RMS(Cart)=  0.21464581 RMS(Int)=  0.01820948
 Iteration  2 RMS(Cart)=  0.03172503 RMS(Int)=  0.00256775
 Iteration  3 RMS(Cart)=  0.00194027 RMS(Int)=  0.00173708
 Iteration  4 RMS(Cart)=  0.00001005 RMS(Int)=  0.00173707
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00173707
 ITry= 1 IFail=0 DXMaxC= 8.69D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86380  -0.00087   0.00002  -0.00325   0.00030   2.86410
    R2        2.46278  -0.00076   0.00001  -0.00068  -0.00067   2.46211
    R3        2.30375   0.00123  -0.00006   0.00216   0.00603   2.30978
    R4        2.87997  -0.00031   0.00007   0.00293   0.00300   2.88297
    R5        2.77341  -0.00039  -0.00005  -0.00037  -0.00167   2.77174
    R6        2.05742  -0.00001  -0.00007   0.00009   0.00001   2.05743
    R7        2.04908   0.00006   0.00001  -0.00019  -0.00018   2.04891
    R8        2.05186   0.00011   0.00003  -0.00198  -0.00195   2.04991
    R9        2.05169   0.00021   0.00000   0.00238   0.00238   2.05407
   R10        1.90623  -0.00013  -0.00001  -0.00018  -0.00020   1.90603
   R11        1.91309  -0.00011   0.00020  -0.00078   0.00041   1.91350
   R12        3.91080   0.00004   0.00029   0.00280  -0.00057   3.91023
   R13        4.59144  -0.00010  -0.01078  -0.22327  -0.23421   4.35722
   R14        1.81309   0.00037  -0.00006   0.00081   0.00075   1.81383
   R15        3.85411   0.00080  -0.00068  -0.01473  -0.01518   3.83893
   R16        4.34549   0.00106   0.00048   0.00343   0.00390   4.34939
   R17        3.87529  -0.00012  -0.00004  -0.00499  -0.00503   3.87025
   R18        4.53044  -0.00001   0.00138   0.11451   0.11514   4.64558
   R19        4.42029   0.00030  -0.00469  -0.05308  -0.05777   4.36252
   R20        2.86113  -0.00008  -0.00006  -0.00075  -0.00081   2.86032
   R21        2.48405  -0.00008   0.00003  -0.00087  -0.00084   2.48321
   R22        2.28612  -0.00001  -0.00002   0.00082   0.00080   2.28693
   R23        2.87759   0.00000   0.00000  -0.00087  -0.00088   2.87672
   R24        2.78391  -0.00007   0.00003  -0.00155  -0.00152   2.78239
   R25        2.05495   0.00001  -0.00005   0.00057   0.00053   2.05547
   R26        2.05327   0.00009   0.00002   0.00026   0.00028   2.05355
   R27        2.05003   0.00003   0.00002   0.00065   0.00066   2.05069
   R28        2.04692  -0.00001   0.00001   0.00004   0.00005   2.04697
   R29        1.91095   0.00014   0.00001   0.00017   0.00019   1.91114
   R30        1.90890   0.00000  -0.00001  -0.00086  -0.00087   1.90803
   R31        1.81873  -0.00003   0.00000   0.00009   0.00008   1.81881
   R32        1.80419  -0.00042  -0.00004   0.00028   0.00024   1.80443
   R33        1.81801  -0.00040   0.00004   0.00004   0.00008   1.81809
   R34        1.80827   0.00000  -0.00008   0.00023   0.00014   1.80841
   R35        1.80805  -0.00006  -0.00006   0.00019   0.00013   1.80819
    A1        2.09954  -0.00016  -0.00030  -0.00723  -0.00674   2.09280
    A2        2.11388   0.00010   0.00032   0.01143   0.01009   2.12396
    A3        2.06925   0.00005   0.00000  -0.00381  -0.00303   2.06623
    A4        1.99728  -0.00024  -0.00053  -0.02412  -0.02248   1.97479
    A5        1.86274   0.00009   0.00003   0.01101   0.00612   1.86886
    A6        1.83123   0.00006   0.00071   0.01469   0.01559   1.84682
    A7        1.97965   0.00014  -0.00038  -0.02770  -0.02694   1.95271
    A8        1.91053   0.00001  -0.00010   0.01219   0.01148   1.92202
    A9        1.87280  -0.00004   0.00041   0.01963   0.02097   1.89377
   A10        1.90074  -0.00022  -0.00024  -0.00126  -0.00156   1.89918
   A11        1.95799  -0.00052   0.00020   0.01065   0.01084   1.96882
   A12        1.94404   0.00016  -0.00025  -0.01665  -0.01691   1.92713
   A13        1.86320   0.00033   0.00031   0.00831   0.00857   1.87176
   A14        1.89652   0.00009   0.00001   0.00515   0.00510   1.90162
   A15        1.89874   0.00018  -0.00001  -0.00515  -0.00513   1.89361
   A16        1.90602  -0.00023   0.00023   0.00694   0.01006   1.91608
   A17        1.92704  -0.00021  -0.00025  -0.01853  -0.01615   1.91089
   A18        1.93653   0.00040   0.00084   0.04596   0.03858   1.97512
   A19        1.86440   0.00012   0.00052  -0.00094  -0.00200   1.86239
   A20        2.00098  -0.00008   0.00075   0.00632   0.00738   2.00837
   A21        1.82571  -0.00001  -0.00224  -0.04516  -0.04455   1.78116
   A22        1.92402   0.00005   0.00315   0.09500   0.09754   2.02155
   A23        1.98802  -0.00041  -0.00034   0.00104   0.00070   1.98872
   A24        2.01559  -0.00037   0.00029   0.02058   0.01424   2.02982
   A25        1.37693  -0.00020  -0.00006   0.00750   0.00762   1.38455
   A26        1.69471  -0.00016  -0.00170  -0.00469  -0.01043   1.68428
   A27        1.42919  -0.00004  -0.00208  -0.04888  -0.05116   1.37803
   A28        1.60253   0.00084   0.00268   0.01900   0.02533   1.62786
   A29        1.56329  -0.00008  -0.00424   0.11757   0.11268   1.67596
   A30        1.61306  -0.00047  -0.00090  -0.00795  -0.01080   1.60226
   A31        1.67505   0.00001   0.00145  -0.01867  -0.01911   1.65593
   A32        1.72655  -0.00018   0.00238  -0.14080  -0.13824   1.58831
   A33        1.55654   0.00502   0.03979   0.11452   0.15397   1.71051
   A34        1.97334   0.00007  -0.00006   0.00199   0.00192   1.97527
   A35        2.16181  -0.00013   0.00005  -0.00354  -0.00350   2.15831
   A36        2.14737   0.00007   0.00002   0.00142   0.00143   2.14880
   A37        1.97730   0.00010  -0.00012   0.00709   0.00697   1.98427
   A38        1.90303  -0.00023  -0.00006  -0.00462  -0.00470   1.89833
   A39        1.82817   0.00009   0.00008  -0.00249  -0.00242   1.82575
   A40        1.97043   0.00004  -0.00006   0.00080   0.00075   1.97118
   A41        1.91008  -0.00007   0.00012  -0.00081  -0.00069   1.90939
   A42        1.86625   0.00007   0.00007  -0.00060  -0.00054   1.86571
   A43        1.93957   0.00002  -0.00009   0.00113   0.00104   1.94061
   A44        1.90923  -0.00004   0.00004  -0.00191  -0.00187   1.90736
   A45        1.92996   0.00001  -0.00001   0.00039   0.00037   1.93033
   A46        1.89629   0.00001   0.00005   0.00016   0.00021   1.89650
   A47        1.89460   0.00001   0.00004   0.00018   0.00022   1.89482
   A48        1.89327  -0.00001  -0.00002   0.00005   0.00002   1.89330
   A49        1.98746   0.00014  -0.00023  -0.00419  -0.00445   1.98302
   A50        1.93444   0.00007  -0.00030   0.00354   0.00326   1.93770
   A51        1.88926  -0.00016   0.00055  -0.00089  -0.00033   1.88893
   A52        1.91048  -0.00013   0.00006   0.00149   0.00161   1.91209
   A53        1.89273   0.00004  -0.00002  -0.00131  -0.00143   1.89130
   A54        1.84328   0.00003  -0.00004   0.00164   0.00162   1.84490
   A55        1.91749  -0.00004  -0.00001   0.00108   0.00107   1.91856
   A56        1.84005  -0.00160   0.00104  -0.02389  -0.02285   1.81720
   A57        1.09978   0.00000   0.00050  -0.00167  -0.00332   1.09647
   A58        2.24832   0.00013  -0.01722   0.15228   0.13159   2.37991
   A59        2.10000  -0.00010   0.01610  -0.17075  -0.14885   1.95116
   A60        1.96818   0.00004   0.00438   0.02730   0.03088   1.99906
   A61        2.09156   0.00001  -0.00280   0.02874   0.02415   2.11571
   A62        1.84649  -0.00004  -0.00063  -0.00198  -0.00302   1.84347
   A63        2.97946   0.00064   0.00261   0.02650   0.03294   3.01240
   A64        3.07164  -0.00036  -0.00176   0.00281  -0.00282   3.06883
   A65        3.20674   0.00010  -0.00392  -0.14642  -0.15034   3.05639
   A66        3.10282  -0.00002  -0.00003  -0.08796  -0.08705   3.01577
   A67        2.98072   0.00022   0.00151   0.01788   0.01902   2.99974
   A68        3.15817  -0.00049   0.00593  -0.06378  -0.05784   3.10033
    D1       -0.72164   0.00006  -0.00477  -0.15995  -0.16457  -0.88621
    D2       -2.92662  -0.00002  -0.00392  -0.11534  -0.11919  -3.04580
    D3        1.37261  -0.00003  -0.00471  -0.14865  -0.15286   1.21975
    D4        2.45509   0.00012  -0.00540  -0.17312  -0.17788   2.27721
    D5        0.25012   0.00004  -0.00455  -0.12851  -0.13250   0.11762
    D6       -1.73384   0.00002  -0.00534  -0.16182  -0.16617  -1.90001
    D7        0.03598   0.00017  -0.00125  -0.02754  -0.02847   0.00751
    D8       -3.13986   0.00012  -0.00062  -0.01439  -0.01533   3.12799
    D9        0.09282  -0.00014   0.00293  -0.00421  -0.00131   0.09151
   D10       -3.01423  -0.00008   0.00232  -0.01709  -0.01434  -3.02858
   D11       -3.09986  -0.00008  -0.00164  -0.01597  -0.01656  -3.11642
   D12        1.12473  -0.00004  -0.00199  -0.03187  -0.03283   1.09189
   D13       -1.00851  -0.00002  -0.00194  -0.02072  -0.02160  -1.03011
   D14       -0.95697  -0.00004  -0.00234  -0.04314  -0.04662  -1.00358
   D15       -3.01557   0.00000  -0.00268  -0.05905  -0.06289  -3.07846
   D16        1.13438   0.00002  -0.00264  -0.04790  -0.05165   1.08273
   D17        1.13389   0.00000  -0.00214  -0.02778  -0.02984   1.10406
   D18       -0.92471   0.00004  -0.00248  -0.04368  -0.04610  -0.97081
   D19       -3.05795   0.00006  -0.00244  -0.03253  -0.03487  -3.09282
   D20       -2.67421  -0.00012   0.00201   0.14040   0.14409  -2.53011
   D21        1.56398   0.00000   0.00139   0.14819   0.15001   1.71399
   D22       -0.45199  -0.00010   0.00378   0.18732   0.19202  -0.25997
   D23        1.39348   0.00003   0.00294   0.18265   0.18648   1.57997
   D24       -0.65151   0.00015   0.00231   0.19045   0.19240  -0.45911
   D25       -2.66748   0.00005   0.00470   0.22958   0.23441  -2.43307
   D26       -0.71874  -0.00003   0.00301   0.17103   0.17474  -0.54401
   D27       -2.76374   0.00008   0.00239   0.17882   0.18066  -2.58308
   D28        1.50348  -0.00002   0.00478   0.21795   0.22267   1.72614
   D29       -2.00110  -0.00037   0.00584  -0.00895   0.00463  -1.99647
   D30        2.21152  -0.00005   0.00539  -0.00657   0.00253   2.21405
   D31        0.08328  -0.00001   0.00543   0.01002   0.01724   0.10052
   D32        0.40694   0.00001  -0.00206  -0.15597  -0.15884   0.24810
   D33       -2.57378  -0.00021  -0.00357  -0.17385  -0.17786  -2.75164
   D34        1.99799  -0.00004  -0.00601  -0.02628  -0.03296   1.96503
   D35        2.57614  -0.00003  -0.00047  -0.10420  -0.10544   2.47069
   D36       -0.40458  -0.00025  -0.00198  -0.12208  -0.12446  -0.52905
   D37       -2.11599  -0.00008  -0.00441   0.02549   0.02044  -2.09556
   D38       -1.67104   0.00006  -0.00089  -0.13113  -0.13232  -1.80336
   D39        1.63142  -0.00016  -0.00240  -0.14901  -0.15134   1.48008
   D40       -0.07999   0.00001  -0.00484  -0.00145  -0.00644  -0.08643
   D41       -0.23519   0.00028  -0.01500   0.02301   0.00722  -0.22797
   D42        1.93703   0.00034  -0.01318   0.10641   0.09494   2.03198
   D43       -2.27331   0.00024  -0.01451   0.05212   0.04093  -2.23238
   D44       -0.07806   0.00001  -0.00510  -0.00846  -0.01494  -0.09299
   D45        1.64097   0.00001   0.00750  -0.03315  -0.02467   1.61630
   D46       -2.00535  -0.00004   0.00315  -0.09790  -0.09435  -2.09970
   D47       -0.28214   0.00018  -0.00034   0.09397   0.09314  -0.18900
   D48        2.89823   0.00020  -0.00031   0.18193   0.18020   3.07842
   D49       -1.71010   0.00020   0.00095   0.16683   0.16794  -1.54216
   D50        1.65732   0.00010   0.00223   0.15486   0.15678   1.81409
   D51       -0.44928   0.00014   0.00253   0.14930   0.15194  -0.29734
   D52       -2.50095   0.00027   0.00327   0.15312   0.15673  -2.34421
   D53       -0.62629  -0.00007  -0.01558   0.17414   0.15673  -0.46955
   D54        2.35831   0.00016  -0.01403   0.19830   0.18283   2.54114
   D55       -2.19285  -0.00008  -0.01165   0.05447   0.04187  -2.15098
   D56        1.96907  -0.00009   0.00280   0.06522   0.06772   2.03679
   D57       -0.19405  -0.00008   0.00312   0.06360   0.06637  -0.12768
   D58       -2.20787  -0.00006   0.00301   0.06022   0.06283  -2.14504
   D59       -1.18495  -0.00025   0.00213  -0.02882  -0.02613  -1.21108
   D60        2.93512  -0.00024   0.00245  -0.03043  -0.02748   2.90764
   D61        0.92130  -0.00022   0.00234  -0.03381  -0.03103   0.89027
   D62       -2.86805  -0.00017   0.00067  -0.00011   0.00043  -2.86762
   D63        1.25202  -0.00016   0.00099  -0.00172  -0.00092   1.25109
   D64       -0.76180  -0.00014   0.00088  -0.00510  -0.00447  -0.76627
   D65        0.03616  -0.00001   0.00231   0.00286   0.00553   0.04169
   D66       -2.11602  -0.00014   0.02332  -0.16055  -0.13371  -2.24973
   D67        1.97633  -0.00013   0.02248  -0.21162  -0.18610   1.79022
   D68        1.41219  -0.00020   0.00286  -0.00747  -0.01161   1.40058
   D69       -0.73999  -0.00033   0.02386  -0.17088  -0.15085  -0.89084
   D70       -2.93083  -0.00032   0.02303  -0.22195  -0.20324  -3.13407
   D71        3.01411   0.00064   0.00507   0.02399   0.02388   3.03799
   D72        0.86193   0.00051   0.02608  -0.13942  -0.11536   0.74657
   D73       -1.32891   0.00051   0.02524  -0.19049  -0.16775  -1.49666
   D74       -1.63882   0.00014   0.00468  -0.00324  -0.00250  -1.64132
   D75        2.49219   0.00000   0.02569  -0.16664  -0.14174   2.35045
   D76        0.30135   0.00001   0.02485  -0.21772  -0.19413   0.10722
   D77        0.61262   0.00051   0.14399  -0.47829  -0.33431   0.27831
   D78       -0.73575  -0.00007  -0.00193   0.01250   0.01058  -0.72517
   D79       -2.94584  -0.00002  -0.00171   0.00980   0.00810  -2.93775
   D80        1.34484  -0.00004  -0.00180   0.01377   0.01196   1.35680
   D81        2.44401  -0.00013  -0.00199   0.01641   0.01442   2.45844
   D82        0.23392  -0.00008  -0.00177   0.01371   0.01194   0.24586
   D83       -1.75859  -0.00010  -0.00186   0.01768   0.01581  -1.74278
   D84       -3.08491  -0.00004   0.00017   0.00452   0.00470  -3.08021
   D85        0.01888   0.00002   0.00023   0.00053   0.00076   0.01963
   D86       -1.06742   0.00008  -0.00024   0.00551   0.00526  -1.06216
   D87        3.12198   0.00009  -0.00027   0.00584   0.00557   3.12755
   D88        1.03792   0.00011  -0.00026   0.00675   0.00649   1.04441
   D89        1.10658  -0.00011  -0.00047   0.00562   0.00516   1.11174
   D90       -0.98720  -0.00010  -0.00050   0.00595   0.00546  -0.98174
   D91       -3.07126  -0.00008  -0.00049   0.00686   0.00638  -3.06488
   D92       -3.10030  -0.00005  -0.00034   0.00483   0.00449  -3.09581
   D93        1.08911  -0.00005  -0.00036   0.00516   0.00479   1.09390
   D94       -0.99495  -0.00002  -0.00035   0.00607   0.00571  -0.98924
   D95       -0.59655  -0.00023   0.00000   0.00762   0.00759  -0.58896
   D96        1.57946  -0.00013  -0.00051   0.01037   0.00987   1.58933
   D97       -2.70086  -0.00014  -0.00054   0.01240   0.01187  -2.68898
   D98       -2.81057  -0.00022   0.00025   0.00131   0.00153  -2.80904
   D99       -0.63457  -0.00012  -0.00026   0.00407   0.00382  -0.63074
   D100       1.36831  -0.00013  -0.00029   0.00609   0.00582   1.37413
   D101       1.37105  -0.00019   0.00009   0.00224   0.00230   1.37335
   D102      -2.73613  -0.00010  -0.00042   0.00499   0.00459  -2.73154
   D103      -0.73326  -0.00010  -0.00045   0.00701   0.00659  -0.72667
         Item               Value     Threshold  Converged?
 Maximum Force            0.005021     0.000450     NO 
 RMS     Force            0.000439     0.000300     NO 
 Maximum Displacement     0.869359     0.001800     NO 
 RMS     Displacement     0.212676     0.001200     NO 
 Predicted change in Energy=-1.061640D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 14:17:48 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.296569    0.646814   -0.925907
      2          6           0       -2.353097   -0.862918   -1.046742
      3          6           0       -3.732216   -1.437968   -0.738841
      4          1           0       -3.686939   -2.518150   -0.820847
      5          1           0       -4.494733   -1.094692   -1.429816
      6          1           0       -4.036859   -1.172956    0.270347
      7          7           0       -1.323025   -1.405319   -0.154506
      8          1           0       -2.073933   -1.088988   -2.074518
      9          1           0       -0.919074   -2.234108   -0.563488
     10          1           0       -1.748582   -1.689624    0.719216
     11          8           0       -3.182956    1.381041   -1.536449
     12          1           0       -3.832897    0.876597   -2.030822
     13          8           0       -1.420870    1.207258   -0.283234
     14         29           0        0.042089    0.017613    0.472659
     15         17           0        1.230533    1.795556    1.323472
     16          6           0        2.339061   -0.679492   -1.279025
     17          6           0        2.755597   -1.115340    0.109344
     18          6           0        3.665102   -2.336021    0.120101
     19          1           0        3.171997   -3.197153   -0.322849
     20          1           0        3.930035   -2.576523    1.144594
     21          1           0        4.575468   -2.137878   -0.432451
     22          7           0        1.547760   -1.292329    0.932569
     23          1           0        3.292620   -0.261069    0.515471
     24          1           0        1.229072   -2.249724    0.864580
     25          1           0        1.799951   -1.156323    1.900747
     26          8           0        3.319218   -0.730224   -2.152788
     27          1           0        3.018842   -0.392712   -3.002621
     28          8           0        1.229806   -0.280115   -1.552170
     29          8           0        0.123546    4.043474   -0.773823
     30          8           0       -1.107513   -0.495062    2.584290
     31          1           0       -0.637230    3.591940   -1.133128
     32          1           0       -1.427170    0.271840    3.059132
     33          1           0       -0.703889   -1.057413    3.244905
     34          1           0        0.508249    3.406389   -0.164113
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515614   0.000000
     3  C    2.538187   1.525600   0.000000
     4  H    3.458491   2.137746   1.084236   0.000000
     5  H    2.849332   2.187937   1.084766   1.746313   0.000000
     6  H    2.787687   2.160070   1.086968   1.767115   1.762478
     7  N    2.398770   1.466742   2.479256   2.696384   3.432584
     8  H    2.093294   1.088745   2.157713   2.493188   2.505184
     9  H    3.213806   2.042087   2.928883   2.794278   3.851510
    10  H    2.909581   2.041443   2.474684   2.610646   3.537460
    11  O    1.302894   2.442095   2.980718   3.996220   2.803816
    12  H    1.906290   2.486792   2.652652   3.606889   2.164535
    13  O    1.222283   2.395333   3.542191   4.393491   4.007774
    14  Cu   2.796641   2.969988   4.222775   4.691365   5.043747
    15  Cl   4.338175   5.052504   6.271976   6.883871   6.979455
    16  C    4.834547   4.701484   6.142271   6.316903   6.848056
    17  C    5.449891   5.243950   6.550972   6.658784   7.411932
    18  C    6.747811   6.304782   7.500972   7.414247   8.397978
    19  H    6.711555   6.041469   7.136942   6.910431   8.026486
    20  H    7.310777   6.871400   7.972058   7.866680   8.933091
    21  H    7.431211   7.071625   8.342742   8.280267   9.184308
    22  N    4.689678   4.395310   5.540124   5.655014   6.490890
    23  H    5.843017   5.888705   7.232337   7.456165   8.069816
    24  H    4.901624   4.290492   5.276768   5.203834   6.273779
    25  H    5.293652   5.101136   6.136091   6.274361   7.121762
    26  O    5.910882   5.780666   7.226539   7.352345   7.855784
    27  H    5.800599   5.736226   7.196808   7.365129   7.708456
    28  O    3.699557   3.665012   5.159825   5.451424   5.783498
    29  O    4.173414   5.502811   6.701816   7.587946   6.939710
    30  O    3.878043   3.856318   4.338357   4.726657   5.286385
    31  H    3.386755   4.774664   5.918984   6.836040   6.077242
    32  H    4.095974   4.359268   4.760386   5.286288   5.606069
    33  H    4.778775   4.601733   5.018547   5.250017   6.018713
    34  H    4.007816   5.214721   6.463718   7.289106   6.847741
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.756699   0.000000
     8  H    3.059171   2.085755   0.000000
     9  H    3.397339   1.008630   2.219958   0.000000
    10  H    2.388439   1.012580   2.876033   1.621690   0.000000
    11  O    3.242925   3.623936   2.760524   4.375056   4.071171
    12  H    3.088308   3.876488   2.638065   4.507762   4.300298
    13  O    3.579842   2.617576   2.984617   3.489032   3.082892
    14  Cu   4.253964   2.069205   3.491451   2.658511   2.486353
    15  Cl   6.137308   4.353238   5.548551   4.941621   4.624579
    16  C    6.580002   3.899006   4.502779   3.680254   4.660704
    17  C    6.794609   4.097422   5.300407   3.899686   4.581417
    18  C    7.790732   5.081636   6.269606   4.635984   5.484956
    19  H    7.511116   4.841925   5.918825   4.209777   5.250776
    20  H    8.136689   5.536607   6.973025   5.152538   5.763179
    21  H    8.694664   5.950304   6.929003   5.496946   6.443670
    22  N    5.625013   3.071793   4.711750   3.034865   3.327046
    23  H    7.390053   4.802328   6.016093   4.774452   5.243663
    24  H    5.407641   2.874849   4.571154   2.579565   3.033359
    25  H    6.060267   3.746872   5.551058   3.824549   3.777898
    26  O    7.757542   5.098951   5.405637   4.769765   5.903512
    27  H    7.816906   5.290458   5.223268   4.984706   6.185660
    28  O    5.644157   3.120336   3.441194   3.068105   4.002088
    29  O    6.753548   5.671461   5.732616   6.367051   6.213087
    30  O    3.794067   2.894136   4.794915   3.601153   2.305743
    31  H    6.019257   5.138153   4.986122   5.860611   5.706242
    32  H    4.083533   3.626456   5.350189   4.434108   3.070156
    33  H    4.468785   3.472804   5.493112   3.991839   2.805384
    34  H    6.466619   5.148417   5.525009   5.831978   5.642952
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959839   0.000000
    13  O    2.169262   2.996878   0.000000
    14  Cu   4.036876   4.692631   2.031472   0.000000
    15  Cl   5.275401   6.142808   3.155556   2.301600   0.000000
    16  C    5.899554   6.409343   4.323021   2.971604   3.758681
    17  C    6.648832   7.208078   4.794941   2.962889   3.503319
    18  C    7.965965   8.436075   6.211651   4.334756   4.944204
    19  H    7.925788   8.281374   6.363555   4.556740   5.604176
    20  H    8.570002   9.070304   6.707300   4.721987   5.141437
    21  H    8.590386   9.074274   6.867916   5.100675   5.453784
    22  N    5.968470   6.514399   4.066802   2.048051   3.128653
    23  H    6.988560   7.651855   5.001090   3.262736   3.022379
    24  H    6.197853   6.616704   4.504486   2.589082   4.071224
    25  H    6.563680   7.163726   4.553018   2.551007   3.061220
    26  O    6.864078   7.331405   5.451376   4.265185   4.777714
    27  H    6.614994   7.035756   5.446652   4.594235   5.167363
    28  O    4.715098   5.215175   3.293716   2.366273   3.546509
    29  O    4.313132   5.221360   3.266500   4.215200   3.267599
    30  O    4.980735   5.532488   3.349444   2.458334   3.507570
    31  H    3.395800   4.288500   2.650117   3.976913   3.570773
    32  H    5.043063   5.662234   3.470800   2.985498   3.521024
    33  H    5.912121   6.431515   4.253300   3.065536   3.946304
    34  H    4.428356   5.360037   2.927775   3.479452   2.308547
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513616   0.000000
    18  C    2.541657   1.522293   0.000000
    19  H    2.818984   2.166593   1.086694   0.000000
    20  H    3.464657   2.141518   1.085181   1.764424   0.000000
    21  H    2.800908   2.156630   1.083208   1.761762   1.759564
    22  N    2.427524   1.472377   2.496504   2.800460   2.714653
    23  H    2.074745   1.087709   2.144874   3.055801   2.482623
    24  H    2.879713   2.046335   2.548713   2.466286   2.735033
    25  H    3.260208   2.030780   2.835697   3.315400   2.669456
    26  O    1.314056   2.362884   2.804325   3.075075   3.828138
    27  H    1.874868   3.205592   3.734367   3.881949   4.774798
    28  O    1.210189   2.405467   3.599153   3.713819   4.453904
    29  O    5.241197   5.858416   7.351168   7.869124   7.873629
    30  O    5.180549   4.629657   5.677958   5.836691   5.637560
    31  H    5.208141   5.934096   7.431107   7.826784   8.006114
    32  H    5.823155   5.302929   6.431957   6.680123   6.362253
    33  H    5.465191   4.669384   5.521532   5.685934   5.309637
    34  H    4.614037   5.056817   6.559099   7.122326   7.015452
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427134   0.000000
    23  H    2.463060   2.069300   0.000000
    24  H    3.590705   1.011330   2.887014   0.000000
    25  H    3.756429   1.009687   2.224529   1.610922   0.000000
    26  O    2.553274   3.601867   2.709321   3.972669   4.349814
    27  H    3.474833   4.296407   3.531183   4.648335   5.109973
    28  O    3.987293   2.701778   2.920736   3.117698   3.607693
    29  O    7.625303   5.780221   5.498581   6.596278   6.082889
    30  O    6.640470   3.227118   4.867847   3.390556   3.059059
    31  H    7.777787   5.735623   5.745196   6.449725   6.139238
    32  H    7.350480   3.977324   5.388007   4.269656   3.714271
    33  H    6.523953   3.236048   4.904697   3.289968   2.843546
    34  H    6.881365   4.935712   4.654547   5.793911   5.172087
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962474   0.000000
    28  O    2.220131   2.305891   0.000000
    29  O    5.907796   5.747175   4.530238   0.000000
    30  O    6.487769   6.946284   4.756003   5.778472   0.000000
    31  H    5.947628   5.721828   4.319054   0.954863   5.544722
    32  H    7.120143   7.546754   5.350541   5.596561   0.956971
    33  H    6.739994   7.302885   5.230229   6.546287   0.956850
    34  H    5.382188   5.365946   4.004705   0.962091   5.038425
                   31         32         33         34
    31  H    0.000000
    32  H    5.405748   0.000000
    33  H    6.386556   1.524651   0.000000
    34  H    1.511801   4.894952   5.745973   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.66D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.519676    0.020553   -0.709818
      2          6           0       -2.234703   -1.466600   -0.775031
      3          6           0       -3.423459   -2.324129   -0.351997
      4          1           0       -3.136035   -3.368461   -0.400220
      5          1           0       -4.284755   -2.197433   -0.999172
      6          1           0       -3.719401   -2.086043    0.666449
      7          7           0       -1.055587   -1.716293    0.060834
      8          1           0       -1.973587   -1.673512   -1.811549
      9          1           0       -0.497316   -2.450679   -0.347019
     10          1           0       -1.350833   -2.046601    0.971354
     11          8           0       -3.586337    0.503295   -1.281419
     12          1           0       -4.131480   -0.159277   -1.711662
     13          8           0       -1.759176    0.796167   -0.149427
     14         29           0       -0.018976    0.008622    0.542203
     15         17           0        0.777891    2.049662    1.246843
     16          6           0        2.266720   -0.233502   -1.341252
     17          6           0        2.855333   -0.494602    0.028564
     18          6           0        4.020113   -1.474669    0.017109
     19          1           0        3.712437   -2.445999   -0.360725
     20          1           0        4.394586   -1.598085    1.028126
     21          1           0        4.825463   -1.102240   -0.604219
     22          7           0        1.772512   -0.900754    0.939846
     23          1           0        3.205023    0.478226    0.366846
     24          1           0        1.679017   -1.907670    0.926900
     25          1           0        2.044629   -0.663635    1.882817
     26          8           0        3.177705   -0.103045   -2.279245
     27          1           0        2.757038    0.115247   -3.116947
     28          8           0        1.080946   -0.110509   -1.549502
     29          8           0       -0.940859    3.881510   -0.842997
     30          8           0       -0.890278   -0.647529    2.745315
     31          1           0       -1.597674    3.251847   -1.132623
     32          1           0       -1.348466    0.049051    3.215033
     33          1           0       -0.329040   -1.070333    3.394786
     34          1           0       -0.383887    3.379221   -0.240413
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4584878      0.2847447      0.2554679
 Leave Link  202 at Wed May 26 14:17:48 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1958.7910872569 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2631
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     170
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    346.899 Ang**2
 GePol: Cavity volume                                =    363.906 Ang**3
 Leave Link  301 at Wed May 26 14:17:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  2.01D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  6.82D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 14:17:49 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 14:17:49 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998079   -0.061659   -0.000067   -0.006089 Ang=  -7.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.98007608957    
 Leave Link  401 at Wed May 26 14:17:53 2021, MaxMem=  4294967296 cpu:        52.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20766483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    122.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.51D-15 for   2278    128.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    623.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.51D-10 for   1994   1983.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.03D-14 for    627.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.24D-14 for   2552    464.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    321.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.11D-15 for   2619    462.
 E= -2900.28851411724    
 DIIS: error= 4.03D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.28851411724     IErMin= 1 ErrMin= 4.03D-02
 ErrMax= 4.03D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D+00 BMatP= 2.29D+00
 IDIUse=3 WtCom= 5.97D-01 WtEn= 4.03D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.13D-02 MaxDP=1.05D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.72D-02    CP:  1.46D+00
 E= -2897.84179208517     Delta-E=        2.446722032076 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.92D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.28851411724     IErMin= 1 ErrMin= 4.03D-02
 ErrMax= 5.92D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D+01 BMatP= 2.29D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.897D+00 0.103D+00
 Coeff:      0.897D+00 0.103D+00
 Gap=    -0.409 Goal=   None    Shift=    0.000
 Gap=     0.547 Goal=   None    Shift=    0.000
 RMSDP=1.11D-01 MaxDP=2.51D+01 DE= 2.45D+00 OVMax= 5.10D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.87D-03    CP:  1.02D+00  2.11D-02
 E= -2900.30895870421     Delta-E=       -2.467166619042 Rises=F Damp=F
 DIIS: error= 1.68D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.30895870421     IErMin= 3 ErrMin= 1.68D-02
 ErrMax= 1.68D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.83D-01 BMatP= 2.29D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D-01 0.150D+00 0.787D+00
 Coeff:      0.633D-01 0.150D+00 0.787D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.15D-02 MaxDP=2.20D+00 DE=-2.47D+00 OVMax= 6.98D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.81D-03    CP:  8.99D-01  3.26D-02  4.59D-01
 E= -2900.39706890042     Delta-E=       -0.088110196209 Rises=F Damp=F
 DIIS: error= 2.02D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.39706890042     IErMin= 4 ErrMin= 2.02D-03
 ErrMax= 2.02D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-02 BMatP= 8.83D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-02 0.227D-01 0.795D-01 0.896D+00
 Coeff:      0.140D-02 0.227D-01 0.795D-01 0.896D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.04D-03 MaxDP=3.22D-01 DE=-8.81D-02 OVMax= 3.40D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.38D-03    CP:  8.81D-01  3.18D-02  4.19D-01  1.00D+00
 E= -2900.40097684630     Delta-E=       -0.003907945885 Rises=F Damp=F
 DIIS: error= 8.22D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40097684630     IErMin= 5 ErrMin= 8.22D-04
 ErrMax= 8.22D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.64D-03 BMatP= 1.55D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-02-0.168D-03-0.156D-02 0.360D+00 0.642D+00
 Coeff:     -0.100D-02-0.168D-03-0.156D-02 0.360D+00 0.642D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=7.42D-04 MaxDP=1.24D-01 DE=-3.91D-03 OVMax= 1.08D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.66D-04    CP:  8.88D-01  3.47D-02  4.10D-01  1.02D+00  9.33D-01
 E= -2900.40217934546     Delta-E=       -0.001202499159 Rises=F Damp=F
 DIIS: error= 6.65D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40217934546     IErMin= 6 ErrMin= 6.65D-04
 ErrMax= 6.65D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-03 BMatP= 5.64D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.588D-03-0.109D-02 0.186D-01 0.297D-01 0.201D+00 0.753D+00
 Coeff:     -0.588D-03-0.109D-02 0.186D-01 0.297D-01 0.201D+00 0.753D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.00D-04 MaxDP=2.89D-02 DE=-1.20D-03 OVMax= 4.84D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.90D-04    CP:  8.88D-01  3.52D-02  4.30D-01  9.98D-01  8.87D-01
                    CP:  9.64D-01
 E= -2900.40241953795     Delta-E=       -0.000240192483 Rises=F Damp=F
 DIIS: error= 2.45D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40241953795     IErMin= 7 ErrMin= 2.45D-04
 ErrMax= 2.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-04 BMatP= 1.24D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-03-0.687D-03 0.130D-01-0.645D-01-0.640D-01 0.222D+00
 Coeff-Com:  0.894D+00
 Coeff:     -0.103D-03-0.687D-03 0.130D-01-0.645D-01-0.640D-01 0.222D+00
 Coeff:      0.894D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.95D-04 MaxDP=3.05D-02 DE=-2.40D-04 OVMax= 5.37D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.50D-05    CP:  8.90D-01  3.51D-02  4.41D-01  9.85D-01  8.57D-01
                    CP:  9.84D-01  1.32D+00
 E= -2900.40249647109     Delta-E=       -0.000076933145 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40249647109     IErMin= 8 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-05 BMatP= 1.95D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D-04-0.144D-03 0.109D-02-0.183D-01-0.476D-01-0.103D+00
 Coeff-Com:  0.310D+00 0.857D+00
 Coeff:      0.321D-04-0.144D-03 0.109D-02-0.183D-01-0.476D-01-0.103D+00
 Coeff:      0.310D+00 0.857D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.92D-05 MaxDP=4.71D-03 DE=-7.69D-05 OVMax= 2.54D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.82D-05    CP:  8.90D-01  3.51D-02  4.43D-01  9.82D-01  8.51D-01
                    CP:  9.94D-01  1.48D+00  1.16D+00
 E= -2900.40251743289     Delta-E=       -0.000020961798 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40251743289     IErMin= 9 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-05 BMatP= 3.42D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-04 0.536D-04-0.989D-03 0.313D-02-0.866D-02-0.909D-01
 Coeff-Com: -0.179D-01 0.403D+00 0.712D+00
 Coeff:      0.335D-04 0.536D-04-0.989D-03 0.313D-02-0.866D-02-0.909D-01
 Coeff:     -0.179D-01 0.403D+00 0.712D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.97D-05 MaxDP=3.29D-03 DE=-2.10D-05 OVMax= 1.51D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  8.90D-01  3.51D-02  4.45D-01  9.80D-01  8.47D-01
                    CP:  9.93D-01  1.56D+00  1.31D+00  1.20D+00
 E= -2900.40252562082     Delta-E=       -0.000008187933 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40252562082     IErMin=10 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-06 BMatP= 1.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.785D-05 0.129D-04 0.286D-03 0.356D-02 0.123D-01 0.244D-01
 Coeff-Com: -0.887D-01-0.222D+00-0.635D-02 0.128D+01
 Coeff:     -0.785D-05 0.129D-04 0.286D-03 0.356D-02 0.123D-01 0.244D-01
 Coeff:     -0.887D-01-0.222D+00-0.635D-02 0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.96D-05 MaxDP=4.07D-03 DE=-8.19D-06 OVMax= 2.26D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  8.90D-01  3.51D-02  4.46D-01  9.78D-01  8.44D-01
                    CP:  9.94D-01  1.61D+00  1.47D+00  1.64D+00  1.61D+00
 E= -2900.40253364182     Delta-E=       -0.000008020994 Rises=F Damp=F
 DIIS: error= 9.27D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40253364182     IErMin=11 ErrMin= 9.27D-05
 ErrMax= 9.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-06 BMatP= 3.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-04-0.177D-04 0.283D-03-0.140D-02 0.304D-02 0.389D-01
 Coeff-Com:  0.140D-01-0.158D+00-0.304D+00-0.554D-01 0.146D+01
 Coeff:     -0.161D-04-0.177D-04 0.283D-03-0.140D-02 0.304D-02 0.389D-01
 Coeff:      0.140D-01-0.158D+00-0.304D+00-0.554D-01 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=2.13D-03 DE=-8.02D-06 OVMax= 2.63D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.38D-06    CP:  8.90D-01  3.51D-02  4.46D-01  9.78D-01  8.45D-01
                    CP:  9.95D-01  1.63D+00  1.59D+00  2.03D+00  2.41D+00
                    CP:  2.11D+00
 E= -2900.40254092798     Delta-E=       -0.000007286169 Rises=F Damp=F
 DIIS: error= 7.18D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40254092798     IErMin=12 ErrMin= 7.18D-05
 ErrMax= 7.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-06 BMatP= 2.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-05 0.211D-05-0.421D-03-0.397D-02-0.112D-01-0.679D-02
 Coeff-Com:  0.925D-01 0.152D+00-0.101D+00-0.125D+01 0.474D+00 0.166D+01
 Coeff:     -0.155D-05 0.211D-05-0.421D-03-0.397D-02-0.112D-01-0.679D-02
 Coeff:      0.925D-01 0.152D+00-0.101D+00-0.125D+01 0.474D+00 0.166D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.49D-05 MaxDP=3.46D-03 DE=-7.29D-06 OVMax= 4.05D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  8.90D-01  3.51D-02  4.46D-01  9.78D-01  8.48D-01
                    CP:  1.01D+00  1.64D+00  1.72D+00  2.54D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00
 E= -2900.40254836918     Delta-E=       -0.000007441194 Rises=F Damp=F
 DIIS: error= 3.74D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40254836918     IErMin=13 ErrMin= 3.74D-05
 ErrMax= 3.74D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.16D-07 BMatP= 1.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.720D-05 0.101D-04-0.586D-03-0.137D-02-0.839D-02-0.267D-01
 Coeff-Com:  0.467D-01 0.184D+00 0.128D+00-0.700D+00-0.574D+00 0.910D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.720D-05 0.101D-04-0.586D-03-0.137D-02-0.839D-02-0.267D-01
 Coeff:      0.467D-01 0.184D+00 0.128D+00-0.700D+00-0.574D+00 0.910D+00
 Coeff:      0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.45D-05 MaxDP=2.45D-03 DE=-7.44D-06 OVMax= 2.87D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.81D-06    CP:  8.90D-01  3.51D-02  4.46D-01  9.78D-01  8.49D-01
                    CP:  1.02D+00  1.65D+00  1.80D+00  2.86D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.27D+00
 E= -2900.40255085795     Delta-E=       -0.000002488769 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40255085795     IErMin=14 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-07 BMatP= 6.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-05 0.414D-05-0.650D-04 0.507D-03 0.478D-03-0.560D-02
 Coeff-Com: -0.111D-01 0.124D-01 0.661D-01 0.113D+00-0.310D+00-0.165D+00
 Coeff-Com:  0.386D+00 0.913D+00
 Coeff:      0.437D-05 0.414D-05-0.650D-04 0.507D-03 0.478D-03-0.560D-02
 Coeff:     -0.111D-01 0.124D-01 0.661D-01 0.113D+00-0.310D+00-0.165D+00
 Coeff:      0.386D+00 0.913D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.17D-06 MaxDP=7.90D-04 DE=-2.49D-06 OVMax= 8.99D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.56D-06    CP:  8.90D-01  3.51D-02  4.45D-01  9.78D-01  8.50D-01
                    CP:  1.02D+00  1.66D+00  1.83D+00  2.96D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.67D+00  1.43D+00
 E= -2900.40255118442     Delta-E=       -0.000000326475 Rises=F Damp=F
 DIIS: error= 5.88D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40255118442     IErMin=15 ErrMin= 5.88D-06
 ErrMax= 5.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-08 BMatP= 1.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-06-0.440D-05 0.129D-03 0.520D-03 0.220D-02 0.391D-02
 Coeff-Com: -0.154D-01-0.387D-01-0.773D-02 0.216D+00 0.443D-01-0.304D+00
 Coeff-Com: -0.143D+00 0.327D+00 0.915D+00
 Coeff:     -0.286D-06-0.440D-05 0.129D-03 0.520D-03 0.220D-02 0.391D-02
 Coeff:     -0.154D-01-0.387D-01-0.773D-02 0.216D+00 0.443D-01-0.304D+00
 Coeff:     -0.143D+00 0.327D+00 0.915D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.35D-06 MaxDP=2.79D-04 DE=-3.26D-07 OVMax= 2.86D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  8.90D-01  3.51D-02  4.45D-01  9.78D-01  8.50D-01
                    CP:  1.02D+00  1.66D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.80D+00  1.58D+00  1.47D+00
 E= -2900.40255126791     Delta-E=       -0.000000083493 Rises=F Damp=F
 DIIS: error= 5.78D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40255126791     IErMin=16 ErrMin= 5.78D-06
 ErrMax= 5.78D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-08 BMatP= 4.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-05-0.617D-07 0.763D-04-0.590D-04 0.234D-03 0.184D-02
 Coeff-Com: -0.682D-04-0.887D-02-0.174D-01 0.525D-02 0.755D-01-0.217D-02
 Coeff-Com: -0.102D+00-0.164D+00 0.980D-01 0.111D+01
 Coeff:     -0.122D-05-0.617D-07 0.763D-04-0.590D-04 0.234D-03 0.184D-02
 Coeff:     -0.682D-04-0.887D-02-0.174D-01 0.525D-02 0.755D-01-0.217D-02
 Coeff:     -0.102D+00-0.164D+00 0.980D-01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=1.98D-04 DE=-8.35D-08 OVMax= 1.29D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.90D-07    CP:  8.90D-01  3.51D-02  4.45D-01  9.78D-01  8.50D-01
                    CP:  1.02D+00  1.66D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.84D+00  1.62D+00  1.64D+00
                    CP:  1.49D+00
 E= -2900.40255131366     Delta-E=       -0.000000045750 Rises=F Damp=F
 DIIS: error= 5.16D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40255131366     IErMin=17 ErrMin= 5.16D-06
 ErrMax= 5.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-08 BMatP= 2.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-06 0.504D-06-0.713D-04-0.267D-03-0.115D-02-0.214D-02
 Coeff-Com:  0.850D-02 0.216D-01 0.328D-02-0.118D+00-0.143D-01 0.161D+00
 Coeff-Com:  0.629D-01-0.198D+00-0.474D+00 0.184D+00 0.137D+01
 Coeff:     -0.239D-06 0.504D-06-0.713D-04-0.267D-03-0.115D-02-0.214D-02
 Coeff:      0.850D-02 0.216D-01 0.328D-02-0.118D+00-0.143D-01 0.161D+00
 Coeff:      0.629D-01-0.198D+00-0.474D+00 0.184D+00 0.137D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.14D-04 DE=-4.58D-08 OVMax= 1.67D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.79D-07    CP:  8.90D-01  3.51D-02  4.45D-01  9.78D-01  8.50D-01
                    CP:  1.02D+00  1.66D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.86D+00  1.67D+00  1.74D+00
                    CP:  1.96D+00  2.30D+00
 E= -2900.40255136182     Delta-E=       -0.000000048155 Rises=F Damp=F
 DIIS: error= 4.24D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40255136182     IErMin=18 ErrMin= 4.24D-06
 ErrMax= 4.24D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.79D-09 BMatP= 1.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.807D-06 0.157D-05-0.817D-04 0.776D-04-0.242D-03-0.186D-02
 Coeff-Com:  0.872D-03 0.108D-01 0.165D-01-0.196D-01-0.622D-01 0.127D-01
 Coeff-Com:  0.935D-01 0.126D+00-0.998D-01-0.993D+00 0.300D-01 0.189D+01
 Coeff:      0.807D-06 0.157D-05-0.817D-04 0.776D-04-0.242D-03-0.186D-02
 Coeff:      0.872D-03 0.108D-01 0.165D-01-0.196D-01-0.622D-01 0.127D-01
 Coeff:      0.935D-01 0.126D+00-0.998D-01-0.993D+00 0.300D-01 0.189D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.27D-06 MaxDP=1.91D-04 DE=-4.82D-08 OVMax= 2.63D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  8.90D-01  3.51D-02  4.45D-01  9.78D-01  8.51D-01
                    CP:  1.02D+00  1.66D+00  1.85D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.87D+00  1.72D+00  1.87D+00
                    CP:  2.71D+00  3.00D+00  2.52D+00
 E= -2900.40255141532     Delta-E=       -0.000000053506 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40255141532     IErMin=19 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.01D-09 BMatP= 8.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.500D-06-0.489D-06 0.547D-04 0.985D-04 0.612D-03 0.116D-02
 Coeff-Com: -0.501D-02-0.127D-01-0.289D-02 0.662D-01 0.147D-01-0.943D-01
 Coeff-Com: -0.384D-01 0.105D+00 0.294D+00-0.795D-01-0.846D+00-0.275D-01
 Coeff-Com:  0.162D+01
 Coeff:      0.500D-06-0.489D-06 0.547D-04 0.985D-04 0.612D-03 0.116D-02
 Coeff:     -0.501D-02-0.127D-01-0.289D-02 0.662D-01 0.147D-01-0.943D-01
 Coeff:     -0.384D-01 0.105D+00 0.294D+00-0.795D-01-0.846D+00-0.275D-01
 Coeff:      0.162D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=1.61D-04 DE=-5.35D-08 OVMax= 2.18D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.81D-07    CP:  8.90D-01  3.51D-02  4.45D-01  9.78D-01  8.51D-01
                    CP:  1.02D+00  1.66D+00  1.85D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.88D+00  1.76D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.13D+00
 E= -2900.40255144078     Delta-E=       -0.000000025460 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40255144078     IErMin=20 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-09 BMatP= 4.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-06-0.161D-05 0.607D-04 0.197D-04 0.393D-03 0.135D-02
 Coeff-Com: -0.252D-02-0.103D-01-0.905D-02 0.370D-01 0.354D-01-0.451D-01
 Coeff-Com: -0.605D-01-0.199D-01 0.163D+00 0.473D+00-0.346D+00-0.978D+00
 Coeff-Com:  0.656D+00 0.110D+01
 Coeff:     -0.331D-06-0.161D-05 0.607D-04 0.197D-04 0.393D-03 0.135D-02
 Coeff:     -0.252D-02-0.103D-01-0.905D-02 0.370D-01 0.354D-01-0.451D-01
 Coeff:     -0.605D-01-0.199D-01 0.163D+00 0.473D+00-0.346D+00-0.978D+00
 Coeff:      0.656D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=9.67D-05 DE=-2.55D-08 OVMax= 1.30D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40255144754     Delta-E=       -0.000000006750 Rises=F Damp=F
 DIIS: error= 5.19D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40255144754     IErMin=20 ErrMin= 5.19D-07
 ErrMax= 5.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-10 BMatP= 1.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-06-0.226D-06-0.410D-04-0.145D-03-0.445D-04 0.135D-02
 Coeff-Com:  0.215D-02-0.149D-02-0.153D-01 0.283D-02 0.246D-01 0.321D-03
 Coeff-Com: -0.474D-01-0.735D-01 0.168D+00 0.231D+00-0.280D+00-0.396D+00
 Coeff-Com:  0.298D+00 0.109D+01
 Coeff:     -0.228D-06-0.226D-06-0.410D-04-0.145D-03-0.445D-04 0.135D-02
 Coeff:      0.215D-02-0.149D-02-0.153D-01 0.283D-02 0.246D-01 0.321D-03
 Coeff:     -0.474D-01-0.735D-01 0.168D+00 0.231D+00-0.280D+00-0.396D+00
 Coeff:      0.298D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=5.63D-07 MaxDP=9.53D-05 DE=-6.75D-09 OVMax= 5.23D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.81D-07    CP:  1.00D+00
 E= -2900.40255144886     Delta-E=       -0.000000001329 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40255144886     IErMin=20 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.45D-11 BMatP= 4.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04-0.294D-05-0.750D-04-0.244D-03 0.599D-03 0.217D-02
 Coeff-Com:  0.165D-02-0.843D-02-0.632D-02 0.103D-01 0.120D-01-0.700D-03
 Coeff-Com: -0.383D-01-0.889D-01 0.102D+00 0.190D+00-0.203D+00-0.231D+00
 Coeff-Com:  0.143D+00 0.111D+01
 Coeff:     -0.145D-04-0.294D-05-0.750D-04-0.244D-03 0.599D-03 0.217D-02
 Coeff:      0.165D-02-0.843D-02-0.632D-02 0.103D-01 0.120D-01-0.700D-03
 Coeff:     -0.383D-01-0.889D-01 0.102D+00 0.190D+00-0.203D+00-0.231D+00
 Coeff:      0.143D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.41D-07 MaxDP=4.97D-05 DE=-1.33D-09 OVMax= 1.65D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.33D-07    CP:  1.00D+00  1.35D+00
 E= -2900.40255144911     Delta-E=       -0.000000000243 Rises=F Damp=F
 DIIS: error= 9.33D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40255144911     IErMin=20 ErrMin= 9.33D-08
 ErrMax= 9.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-11 BMatP= 8.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-05 0.299D-04 0.334D-04-0.272D-03-0.523D-03 0.174D-03
 Coeff-Com:  0.319D-02-0.789D-04-0.527D-02-0.640D-03 0.106D-01 0.161D-01
 Coeff-Com: -0.396D-01-0.509D-01 0.732D-01 0.833D-01-0.837D-01-0.248D+00
 Coeff-Com:  0.462D-01 0.120D+01
 Coeff:      0.659D-05 0.299D-04 0.334D-04-0.272D-03-0.523D-03 0.174D-03
 Coeff:      0.319D-02-0.789D-04-0.527D-02-0.640D-03 0.106D-01 0.161D-01
 Coeff:     -0.396D-01-0.509D-01 0.732D-01 0.833D-01-0.837D-01-0.248D+00
 Coeff:      0.462D-01 0.120D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.75D-08 MaxDP=9.93D-06 DE=-2.43D-10 OVMax= 4.38D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.98D-08    CP:  1.00D+00  1.46D+00  1.22D+00
 E= -2900.40255144914     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 8.36D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40255144914     IErMin=20 ErrMin= 8.36D-08
 ErrMax= 8.36D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.83D-12 BMatP= 1.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-05-0.102D-04-0.554D-04-0.705D-04 0.499D-04 0.496D-03
 Coeff-Com: -0.127D-03-0.742D-03-0.219D-03 0.239D-02 0.360D-02-0.433D-02
 Coeff-Com: -0.166D-01 0.468D-02 0.363D-01 0.163D-02-0.780D-01-0.134D+00
 Coeff-Com:  0.296D+00 0.888D+00
 Coeff:      0.123D-05-0.102D-04-0.554D-04-0.705D-04 0.499D-04 0.496D-03
 Coeff:     -0.127D-03-0.742D-03-0.219D-03 0.239D-02 0.360D-02-0.433D-02
 Coeff:     -0.166D-01 0.468D-02 0.363D-01 0.163D-02-0.780D-01-0.134D+00
 Coeff:      0.296D+00 0.888D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.61D-08 MaxDP=4.38D-06 DE=-3.55D-11 OVMax= 1.33D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.48D+00  1.18D+00  1.20D+00
 E= -2900.40255144896     Delta-E=        0.000000000183 Rises=F Damp=F
 DIIS: error= 8.06D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40255144914     IErMin=20 ErrMin= 8.06D-08
 ErrMax= 8.06D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-12 BMatP= 4.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-05 0.787D-05 0.243D-04-0.960D-05-0.205D-03-0.356D-04
 Coeff-Com:  0.476D-03 0.258D-04-0.101D-02-0.164D-02 0.530D-02 0.540D-02
 Coeff-Com: -0.116D-01-0.827D-02 0.167D-01 0.309D-01-0.347D-01-0.186D+00
 Coeff-Com:  0.180D+00 0.101D+01
 Coeff:     -0.413D-05 0.787D-05 0.243D-04-0.960D-05-0.205D-03-0.356D-04
 Coeff:      0.476D-03 0.258D-04-0.101D-02-0.164D-02 0.530D-02 0.540D-02
 Coeff:     -0.116D-01-0.827D-02 0.167D-01 0.309D-01-0.347D-01-0.186D+00
 Coeff:      0.180D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=2.71D-06 DE= 1.83D-10 OVMax= 1.38D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  1.49D+00  1.22D+00  1.23D+00  1.27D+00
 E= -2900.40255144916     Delta-E=       -0.000000000201 Rises=F Damp=F
 DIIS: error= 7.12D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40255144916     IErMin=20 ErrMin= 7.12D-08
 ErrMax= 7.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-12 BMatP= 2.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-04 0.554D-04-0.250D-06-0.279D-03 0.422D-04 0.376D-03
 Coeff-Com:  0.773D-04-0.122D-02-0.160D-02 0.313D-02 0.763D-02-0.503D-02
 Coeff-Com: -0.162D-01 0.387D-02 0.370D-01 0.449D-01-0.147D+00-0.339D+00
 Coeff-Com:  0.131D+00 0.128D+01
 Coeff:      0.292D-04 0.554D-04-0.250D-06-0.279D-03 0.422D-04 0.376D-03
 Coeff:      0.773D-04-0.122D-02-0.160D-02 0.313D-02 0.763D-02-0.503D-02
 Coeff:     -0.162D-01 0.387D-02 0.370D-01 0.449D-01-0.147D+00-0.339D+00
 Coeff:      0.131D+00 0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=1.34D-06 DE=-2.01D-10 OVMax= 1.83D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.79D-09    CP:  1.00D+00  1.49D+00  1.24D+00  1.24D+00  1.58D+00
                    CP:  1.88D+00
 E= -2900.40255144913     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 5.85D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40255144916     IErMin=20 ErrMin= 5.85D-08
 ErrMax= 5.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-12 BMatP= 1.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-05 0.161D-04 0.116D-03 0.301D-04-0.428D-03 0.709D-04
 Coeff-Com:  0.102D-02 0.157D-02-0.619D-02-0.516D-02 0.134D-01 0.751D-02
 Coeff-Com: -0.187D-01-0.310D-01 0.417D-01 0.195D+00-0.228D+00-0.108D+01
 Coeff-Com:  0.505D-01 0.206D+01
 Coeff:     -0.158D-05 0.161D-04 0.116D-03 0.301D-04-0.428D-03 0.709D-04
 Coeff:      0.102D-02 0.157D-02-0.619D-02-0.516D-02 0.134D-01 0.751D-02
 Coeff:     -0.187D-01-0.310D-01 0.417D-01 0.195D+00-0.228D+00-0.108D+01
 Coeff:      0.505D-01 0.206D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.66D-06 DE= 2.82D-11 OVMax= 3.71D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.97D-09    CP:  1.00D+00  1.51D+00  1.26D+00  1.28D+00  2.07D+00
                    CP:  3.00D+00  1.93D+00
 E= -2900.40255144908     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 3.40D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40255144916     IErMin=20 ErrMin= 3.40D-08
 ErrMax= 3.40D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-13 BMatP= 1.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-04-0.110D-03-0.283D-04 0.173D-03 0.134D-03 0.359D-03
 Coeff-Com: -0.289D-03-0.190D-02-0.219D-02 0.425D-02 0.643D-02-0.463D-02
 Coeff-Com: -0.184D-01-0.180D-01 0.887D-01 0.175D+00-0.124D+00-0.850D+00
 Coeff-Com:  0.998D-01 0.164D+01
 Coeff:     -0.242D-04-0.110D-03-0.283D-04 0.173D-03 0.134D-03 0.359D-03
 Coeff:     -0.289D-03-0.190D-02-0.219D-02 0.425D-02 0.643D-02-0.463D-02
 Coeff:     -0.184D-01-0.180D-01 0.887D-01 0.175D+00-0.124D+00-0.850D+00
 Coeff:      0.998D-01 0.164D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=3.06D-06 DE= 5.73D-11 OVMax= 3.43D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  1.00D+00  1.53D+00  1.32D+00  1.28D+00  2.44D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00
 E= -2900.40255144912     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 9.11D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40255144916     IErMin=20 ErrMin= 9.11D-09
 ErrMax= 9.11D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.49D-14 BMatP= 3.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.607D-04-0.529D-04 0.169D-03 0.587D-04-0.119D-03-0.643D-03
 Coeff-Com:  0.886D-03 0.978D-03-0.177D-02-0.984D-03 0.336D-02 0.421D-02
 Coeff-Com: -0.157D-01-0.279D-01 0.107D+00 0.245D+00-0.254D+00-0.523D+00
 Coeff-Com:  0.503D+00 0.959D+00
 Coeff:     -0.607D-04-0.529D-04 0.169D-03 0.587D-04-0.119D-03-0.643D-03
 Coeff:      0.886D-03 0.978D-03-0.177D-02-0.984D-03 0.336D-02 0.421D-02
 Coeff:     -0.157D-01-0.279D-01 0.107D+00 0.245D+00-0.254D+00-0.523D+00
 Coeff:      0.503D+00 0.959D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.40D-09 MaxDP=7.35D-07 DE=-4.18D-11 OVMax= 1.04D-06

 Error on total polarization charges =  0.01412
 SCF Done:  E(UBHandHLYP) =  -2900.40255145     A.U. after   29 cycles
            NFock= 29  Conv=0.64D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890725930879D+03 PE=-1.078419225360D+04 EE= 3.034272684019D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 14:24:26 2021, MaxMem=  4294967296 cpu:      6256.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.12787584D+03


 **** Warning!!: The largest beta MO coefficient is  0.12471600D+03

 Leave Link  801 at Wed May 26 14:24:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 14:24:27 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 14:24:27 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 14:31:47 2021, MaxMem=  4294967296 cpu:      6987.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 1.87D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.14D+01 4.60D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.45D-01 9.24D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.86D-03 4.68D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.89D-05 6.55D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.46D-07 2.75D-05.
     97 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.03D-09 2.73D-06.
     35 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.65D-11 2.30D-07.
      3 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.31D-13 1.72D-08.
      2 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.12D-15 2.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   749 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 15:04:25 2021, MaxMem=  4294967296 cpu:     31294.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Wed May 26 15:04:38 2021, MaxMem=  4294967296 cpu:       206.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 15:04:38 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 15:09:58 2021, MaxMem=  4294967296 cpu:      5128.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.10941907D+00-7.70208077D+00 1.02911578D-01
 Polarizability= 1.90972000D+02 3.93626826D+00 1.70392007D+02
                 1.02801338D+01 3.07555469D+00 1.62842421D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001870273    0.001629601    0.001040100
      2        6           0.000147367    0.001271103    0.001174127
      3        6          -0.000722416    0.000587527   -0.000114960
      4        1          -0.000020034    0.000073839    0.000101685
      5        1           0.000090062    0.000344763   -0.000611810
      6        1          -0.000595448   -0.000679596   -0.000717499
      7        7           0.000130500   -0.001074203    0.001196848
      8        1          -0.000108134   -0.000056408    0.000760475
      9        1           0.000097437    0.000127828   -0.000671164
     10        1           0.000695675   -0.000198565   -0.000158588
     11        8           0.000318540   -0.000240593    0.000294505
     12        1           0.000130833   -0.000088720   -0.000138748
     13        8          -0.001909461   -0.001356651   -0.001851075
     14       29           0.000248016   -0.000145319    0.000230498
     15       17          -0.000166080   -0.000003382   -0.000345710
     16        6           0.000558191    0.000065858   -0.000061130
     17        6          -0.000078651    0.000063383    0.000092116
     18        6           0.000040118   -0.000006040   -0.000081478
     19        1          -0.000012737    0.000078673    0.000055401
     20        1           0.000030198   -0.000000683   -0.000205123
     21        1           0.000006109   -0.000017422   -0.000049664
     22        7           0.000423847   -0.000214544   -0.000164562
     23        1          -0.000042553   -0.000080258    0.000054375
     24        1           0.000266004   -0.000078161   -0.000227480
     25        1          -0.000245385    0.000196519    0.000231948
     26        8          -0.000288307   -0.000031679    0.000010005
     27        1          -0.000044289   -0.000064573   -0.000060184
     28        8           0.000220322   -0.000144447   -0.000168239
     29        8           0.000145358   -0.000652739   -0.000313067
     30        8          -0.000283505    0.000144311    0.000712947
     31        1          -0.000893320   -0.000068979   -0.000177433
     32        1           0.000045777    0.000037671   -0.000415380
     33        1          -0.000212533    0.000043921    0.000033900
     34        1           0.000158224    0.000537968    0.000544362
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001909461 RMS     0.000548176
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 15:09:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003569254 RMS     0.000581961
 Search for a local minimum.
 Step number   6 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .58196D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.01D-04 DEPred=-1.06D-03 R=-2.84D-01
 Trust test=-2.84D-01 RLast= 1.18D+00 DXMaxT set to 4.24D-01
 ITU= -1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.61454.
 Iteration  1 RMS(Cart)=  0.12752007 RMS(Int)=  0.00597128
 Iteration  2 RMS(Cart)=  0.00959376 RMS(Int)=  0.00041782
 Iteration  3 RMS(Cart)=  0.00010125 RMS(Int)=  0.00041144
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00041144
 ITry= 1 IFail=0 DXMaxC= 5.11D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86410  -0.00030  -0.00018   0.00000  -0.00102   2.86307
    R2        2.46211  -0.00057   0.00041   0.00000   0.00041   2.46252
    R3        2.30978  -0.00345  -0.00371   0.00000  -0.00464   2.30514
    R4        2.88297   0.00074  -0.00184   0.00000  -0.00184   2.88112
    R5        2.77174   0.00146   0.00103   0.00000   0.00131   2.77305
    R6        2.05743  -0.00074  -0.00001   0.00000  -0.00001   2.05742
    R7        2.04891  -0.00008   0.00011   0.00000   0.00011   2.04902
    R8        2.04991   0.00043   0.00120   0.00000   0.00120   2.05111
    R9        2.05407  -0.00066  -0.00147   0.00000  -0.00147   2.05261
   R10        1.90603   0.00021   0.00012   0.00000   0.00012   1.90616
   R11        1.91350  -0.00023  -0.00025   0.00000  -0.00046   1.91304
   R12        3.91023   0.00001   0.00035   0.00000   0.00119   3.91142
   R13        4.35722   0.00013   0.14393   0.00000   0.14403   4.50125
   R14        1.81383   0.00003  -0.00046   0.00000  -0.00046   1.81337
   R15        3.83893  -0.00027   0.00933   0.00000   0.00928   3.84821
   R16        4.34939  -0.00064  -0.00240   0.00000  -0.00240   4.34700
   R17        3.87025   0.00061   0.00309   0.00000   0.00309   3.87335
   R18        4.64558   0.00031  -0.07076   0.00000  -0.07062   4.57496
   R19        4.36252   0.00002   0.03550   0.00000   0.03550   4.39802
   R20        2.86032   0.00011   0.00050   0.00000   0.00050   2.86082
   R21        2.48321  -0.00021   0.00052   0.00000   0.00052   2.48372
   R22        2.28693  -0.00021  -0.00049   0.00000  -0.00049   2.28643
   R23        2.87672  -0.00001   0.00054   0.00000   0.00054   2.87726
   R24        2.78239   0.00057   0.00093   0.00000   0.00093   2.78332
   R25        2.05547  -0.00007  -0.00032   0.00000  -0.00032   2.05515
   R26        2.05355  -0.00008  -0.00017   0.00000  -0.00017   2.05338
   R27        2.05069  -0.00020  -0.00041   0.00000  -0.00041   2.05029
   R28        2.04697   0.00003  -0.00003   0.00000  -0.00003   2.04694
   R29        1.91114   0.00001  -0.00011   0.00000  -0.00011   1.91102
   R30        1.90803   0.00018   0.00053   0.00000   0.00053   1.90856
   R31        1.81881   0.00005  -0.00005   0.00000  -0.00005   1.81876
   R32        1.80443   0.00081  -0.00015   0.00000  -0.00015   1.80428
   R33        1.81809   0.00013  -0.00005   0.00000  -0.00005   1.81804
   R34        1.80841  -0.00019  -0.00009   0.00000  -0.00009   1.80833
   R35        1.80819  -0.00009  -0.00008   0.00000  -0.00008   1.80810
    A1        2.09280  -0.00041   0.00414   0.00000   0.00395   2.09675
    A2        2.12396   0.00063  -0.00620   0.00000  -0.00580   2.11816
    A3        2.06623  -0.00023   0.00186   0.00000   0.00167   2.06790
    A4        1.97479  -0.00074   0.01382   0.00000   0.01329   1.98808
    A5        1.86886  -0.00009  -0.00376   0.00000  -0.00260   1.86626
    A6        1.84682   0.00020  -0.00958   0.00000  -0.00961   1.83722
    A7        1.95271   0.00206   0.01656   0.00000   0.01627   1.96898
    A8        1.92202  -0.00080  -0.00706   0.00000  -0.00691   1.91510
    A9        1.89377  -0.00074  -0.01289   0.00000  -0.01308   1.88069
   A10        1.89918  -0.00005   0.00096   0.00000   0.00097   1.90015
   A11        1.96882  -0.00108  -0.00666   0.00000  -0.00666   1.96217
   A12        1.92713   0.00155   0.01039   0.00000   0.01040   1.93753
   A13        1.87176   0.00028  -0.00527   0.00000  -0.00525   1.86651
   A14        1.90162  -0.00056  -0.00314   0.00000  -0.00312   1.89850
   A15        1.89361  -0.00018   0.00315   0.00000   0.00315   1.89676
   A16        1.91608   0.00020  -0.00618   0.00000  -0.00686   1.90922
   A17        1.91089   0.00055   0.00992   0.00000   0.00933   1.92022
   A18        1.97512  -0.00104  -0.02371   0.00000  -0.02179   1.95332
   A19        1.86239  -0.00006   0.00123   0.00000   0.00160   1.86400
   A20        2.00837   0.00027  -0.00454   0.00000  -0.00462   2.00374
   A21        1.78116   0.00017   0.02738   0.00000   0.02672   1.80787
   A22        2.02155  -0.00006  -0.05994   0.00000  -0.05982   1.96173
   A23        1.98872  -0.00017  -0.00043   0.00000  -0.00043   1.98829
   A24        2.02982   0.00040  -0.00875   0.00000  -0.00720   2.02262
   A25        1.38455   0.00006  -0.00468   0.00000  -0.00473   1.37982
   A26        1.68428   0.00046   0.00641   0.00000   0.00737   1.69165
   A27        1.37803  -0.00011   0.03144   0.00000   0.03152   1.40955
   A28        1.62786  -0.00105  -0.01557   0.00000  -0.01644   1.61141
   A29        1.67596   0.00021  -0.06925   0.00000  -0.06916   1.60680
   A30        1.60226   0.00061   0.00663   0.00000   0.00711   1.60937
   A31        1.65593   0.00023   0.01174   0.00000   0.01219   1.66813
   A32        1.58831   0.00058   0.08495   0.00000   0.08497   1.67328
   A33        1.71051  -0.00357  -0.09462   0.00000  -0.09455   1.61596
   A34        1.97527   0.00024  -0.00118   0.00000  -0.00118   1.97409
   A35        2.15831   0.00012   0.00215   0.00000   0.00215   2.16046
   A36        2.14880  -0.00035  -0.00088   0.00000  -0.00088   2.14792
   A37        1.98427  -0.00063  -0.00429   0.00000  -0.00429   1.97999
   A38        1.89833   0.00041   0.00289   0.00000   0.00289   1.90122
   A39        1.82575   0.00013   0.00149   0.00000   0.00149   1.82724
   A40        1.97118   0.00015  -0.00046   0.00000  -0.00046   1.97072
   A41        1.90939   0.00010   0.00042   0.00000   0.00042   1.90982
   A42        1.86571  -0.00014   0.00033   0.00000   0.00033   1.86604
   A43        1.94061  -0.00010  -0.00064   0.00000  -0.00064   1.93997
   A44        1.90736   0.00015   0.00115   0.00000   0.00115   1.90851
   A45        1.93033   0.00000  -0.00023   0.00000  -0.00023   1.93010
   A46        1.89650  -0.00002  -0.00013   0.00000  -0.00013   1.89637
   A47        1.89482   0.00002  -0.00014   0.00000  -0.00014   1.89469
   A48        1.89330  -0.00005  -0.00001   0.00000  -0.00001   1.89328
   A49        1.98302   0.00030   0.00273   0.00000   0.00274   1.98576
   A50        1.93770   0.00016  -0.00200   0.00000  -0.00201   1.93570
   A51        1.88893  -0.00039   0.00020   0.00000   0.00020   1.88913
   A52        1.91209  -0.00037  -0.00099   0.00000  -0.00101   1.91108
   A53        1.89130   0.00021   0.00088   0.00000   0.00090   1.89220
   A54        1.84490   0.00007  -0.00100   0.00000  -0.00100   1.84390
   A55        1.91856  -0.00002  -0.00066   0.00000  -0.00066   1.91790
   A56        1.81720   0.00040   0.01404   0.00000   0.01404   1.83124
   A57        1.09647  -0.00002   0.00204   0.00000   0.00255   1.09902
   A58        2.37991  -0.00031  -0.08086   0.00000  -0.08007   2.29984
   A59        1.95116   0.00026   0.09147   0.00000   0.09005   2.04120
   A60        1.99906  -0.00016  -0.01898   0.00000  -0.01888   1.98018
   A61        2.11571   0.00014  -0.01484   0.00000  -0.01438   2.10133
   A62        1.84347   0.00005   0.00185   0.00000   0.00195   1.84543
   A63        3.01240  -0.00099  -0.02025   0.00000  -0.02117   2.99123
   A64        3.06883   0.00052   0.00173   0.00000   0.00264   3.07146
   A65        3.05639  -0.00164   0.09239   0.00000   0.09239   3.14879
   A66        3.01577  -0.00002   0.05350   0.00000   0.05334   3.06911
   A67        2.99974  -0.00073  -0.01169   0.00000  -0.01156   2.98818
   A68        3.10033   0.00036   0.03555   0.00000   0.03555   3.13587
    D1       -0.88621   0.00137   0.10113   0.00000   0.10109  -0.78512
    D2       -3.04580  -0.00070   0.07325   0.00000   0.07326  -2.97254
    D3        1.21975   0.00009   0.09394   0.00000   0.09381   1.31357
    D4        2.27721   0.00188   0.10931   0.00000   0.10918   2.38639
    D5        0.11762  -0.00019   0.08143   0.00000   0.08135   0.19897
    D6       -1.90001   0.00059   0.10212   0.00000   0.10191  -1.79811
    D7        0.00751   0.00009   0.01750   0.00000   0.01744   0.02495
    D8        3.12799  -0.00038   0.00942   0.00000   0.00948   3.13748
    D9        0.09151   0.00038   0.00080   0.00000   0.00078   0.09229
   D10       -3.02858   0.00088   0.00881   0.00000   0.00871  -3.01987
   D11       -3.11642  -0.00071   0.01018   0.00000   0.00995  -3.10647
   D12        1.09189  -0.00035   0.02018   0.00000   0.01995   1.11184
   D13       -1.03011  -0.00049   0.01327   0.00000   0.01303  -1.01707
   D14       -1.00358   0.00017   0.02865   0.00000   0.02890  -0.97468
   D15       -3.07846   0.00052   0.03865   0.00000   0.03890  -3.03955
   D16        1.08273   0.00039   0.03174   0.00000   0.03199   1.11472
   D17        1.10406   0.00005   0.01834   0.00000   0.01832   1.12237
   D18       -0.97081   0.00041   0.02833   0.00000   0.02832  -0.94250
   D19       -3.09282   0.00028   0.02143   0.00000   0.02140  -3.07141
   D20       -2.53011   0.00045  -0.08855   0.00000  -0.08899  -2.61910
   D21        1.71399   0.00008  -0.09219   0.00000  -0.09235   1.62164
   D22       -0.25997   0.00012  -0.11801   0.00000  -0.11828  -0.37824
   D23        1.57997   0.00010  -0.11460   0.00000  -0.11480   1.46516
   D24       -0.45911  -0.00026  -0.11824   0.00000  -0.11817  -0.57728
   D25       -2.43307  -0.00023  -0.14406   0.00000  -0.14409  -2.57716
   D26       -0.54401   0.00028  -0.10738   0.00000  -0.10754  -0.65155
   D27       -2.58308  -0.00008  -0.11102   0.00000  -0.11090  -2.69399
   D28        1.72614  -0.00004  -0.13684   0.00000  -0.13683   1.58931
   D29       -1.99647   0.00096  -0.00284   0.00000  -0.00467  -2.00115
   D30        2.21405   0.00047  -0.00156   0.00000  -0.00245   2.21160
   D31        0.10052   0.00011  -0.01060   0.00000  -0.01103   0.08949
   D32        0.24810  -0.00005   0.09762   0.00000   0.09787   0.34597
   D33       -2.75164   0.00068   0.10930   0.00000   0.10943  -2.64222
   D34        1.96503   0.00018   0.02026   0.00000   0.02038   1.98541
   D35        2.47069  -0.00048   0.06480   0.00000   0.06504   2.53574
   D36       -0.52905   0.00025   0.07649   0.00000   0.07660  -0.45244
   D37       -2.09556  -0.00025  -0.01256   0.00000  -0.01244  -2.10800
   D38       -1.80336  -0.00033   0.08132   0.00000   0.08146  -1.72191
   D39        1.48008   0.00040   0.09301   0.00000   0.09302   1.57310
   D40       -0.08643  -0.00009   0.00396   0.00000   0.00397  -0.08246
   D41       -0.22797   0.00051  -0.00444   0.00000  -0.00428  -0.23225
   D42        2.03198  -0.00017  -0.05835   0.00000  -0.05880   1.97318
   D43       -2.23238   0.00029  -0.02516   0.00000  -0.02594  -2.25831
   D44       -0.09299  -0.00009   0.00918   0.00000   0.00952  -0.08348
   D45        1.61630  -0.00024   0.01516   0.00000   0.01496   1.63127
   D46       -2.09970  -0.00015   0.05798   0.00000   0.05796  -2.04173
   D47       -0.18900  -0.00038  -0.05724   0.00000  -0.05714  -0.24613
   D48        3.07842  -0.00037  -0.11074   0.00000  -0.11048   2.96795
   D49       -1.54216  -0.00024  -0.10320   0.00000  -0.10334  -1.64550
   D50        1.81409  -0.00048  -0.09635   0.00000  -0.09629   1.71780
   D51       -0.29734  -0.00023  -0.09337   0.00000  -0.09343  -0.39076
   D52       -2.34421  -0.00047  -0.09632   0.00000  -0.09642  -2.44064
   D53       -0.46955   0.00085  -0.09632   0.00000  -0.09589  -0.56544
   D54        2.54114   0.00007  -0.11236   0.00000  -0.11201   2.42913
   D55       -2.15098   0.00072  -0.02573   0.00000  -0.02544  -2.17642
   D56        2.03679  -0.00004  -0.04162   0.00000  -0.04157   1.99522
   D57       -0.12768   0.00010  -0.04079   0.00000  -0.04073  -0.16840
   D58       -2.14504   0.00014  -0.03861   0.00000  -0.03853  -2.18358
   D59       -1.21108   0.00018   0.01606   0.00000   0.01595  -1.19513
   D60        2.90764   0.00032   0.01689   0.00000   0.01680   2.92443
   D61        0.89027   0.00036   0.01907   0.00000   0.01899   0.90926
   D62       -2.86762  -0.00008  -0.00026   0.00000  -0.00021  -2.86783
   D63        1.25109   0.00005   0.00057   0.00000   0.00064   1.25173
   D64       -0.76627   0.00010   0.00275   0.00000   0.00283  -0.76344
   D65        0.04169   0.00004  -0.00340   0.00000  -0.00348   0.03821
   D66       -2.24973   0.00035   0.08217   0.00000   0.08133  -2.16840
   D67        1.79022   0.00029   0.11437   0.00000   0.11366   1.90388
   D68        1.40058   0.00004   0.00714   0.00000   0.00881   1.40938
   D69       -0.89084   0.00035   0.09270   0.00000   0.09361  -0.79723
   D70       -3.13407   0.00029   0.12490   0.00000   0.12594  -3.00813
   D71        3.03799  -0.00098  -0.01468   0.00000  -0.01345   3.02454
   D72        0.74657  -0.00067   0.07089   0.00000   0.07135   0.81792
   D73       -1.49666  -0.00072   0.10309   0.00000   0.10369  -1.39297
   D74       -1.64132  -0.00031   0.00154   0.00000   0.00248  -1.63884
   D75        2.35045   0.00000   0.08711   0.00000   0.08728   2.43773
   D76        0.10722  -0.00006   0.11930   0.00000   0.11962   0.22683
   D77        0.27831   0.00063   0.20544   0.00000   0.20544   0.48376
   D78       -0.72517   0.00020  -0.00650   0.00000  -0.00650  -0.73167
   D79       -2.93775   0.00014  -0.00498   0.00000  -0.00498  -2.94272
   D80        1.35680   0.00006  -0.00735   0.00000  -0.00735   1.34945
   D81        2.45844   0.00000  -0.00886   0.00000  -0.00886   2.44957
   D82        0.24586  -0.00006  -0.00734   0.00000  -0.00734   0.23852
   D83       -1.74278  -0.00014  -0.00972   0.00000  -0.00971  -1.75249
   D84       -3.08021  -0.00018  -0.00289   0.00000  -0.00289  -3.08310
   D85        0.01963   0.00003  -0.00046   0.00000  -0.00046   0.01917
   D86       -1.06216  -0.00012  -0.00323   0.00000  -0.00323  -1.06539
   D87        3.12755  -0.00013  -0.00342   0.00000  -0.00342   3.12413
   D88        1.04441  -0.00016  -0.00399   0.00000  -0.00399   1.04042
   D89        1.11174   0.00005  -0.00317   0.00000  -0.00317   1.10857
   D90       -0.98174   0.00004  -0.00336   0.00000  -0.00336  -0.98509
   D91       -3.06488   0.00001  -0.00392   0.00000  -0.00392  -3.06880
   D92       -3.09581   0.00004  -0.00276   0.00000  -0.00276  -3.09856
   D93        1.09390   0.00003  -0.00295   0.00000  -0.00295   1.09096
   D94       -0.98924   0.00000  -0.00351   0.00000  -0.00351  -0.99275
   D95       -0.58896  -0.00034  -0.00466   0.00000  -0.00465  -0.59362
   D96        1.58933  -0.00020  -0.00607   0.00000  -0.00607   1.58326
   D97       -2.68898  -0.00019  -0.00730   0.00000  -0.00730  -2.69628
   D98       -2.80904   0.00005  -0.00094   0.00000  -0.00094  -2.80997
   D99       -0.63074   0.00020  -0.00235   0.00000  -0.00235  -0.63310
   D100       1.37413   0.00020  -0.00358   0.00000  -0.00358   1.37055
   D101       1.37335  -0.00007  -0.00141   0.00000  -0.00141   1.37194
   D102      -2.73154   0.00008  -0.00282   0.00000  -0.00282  -2.73437
   D103      -0.72667   0.00008  -0.00405   0.00000  -0.00405  -0.73072
         Item               Value     Threshold  Converged?
 Maximum Force            0.003569     0.000450     NO 
 RMS     Force            0.000582     0.000300     NO 
 Maximum Displacement     0.511107     0.001800     NO 
 RMS     Displacement     0.129780     0.001200     NO 
 Predicted change in Energy=-6.827690D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 15:09:59 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.290999    0.678590   -0.772255
      2          6           0       -2.286041   -0.818089   -1.007565
      3          6           0       -3.666201   -1.460841   -0.926889
      4          1           0       -3.563852   -2.530590   -1.071296
      5          1           0       -4.336831   -1.099991   -1.700282
      6          1           0       -4.123571   -1.280994    0.041760
      7          7           0       -1.332071   -1.397275   -0.054751
      8          1           0       -1.877315   -0.949601   -2.008067
      9          1           0       -0.925908   -2.230647   -0.452225
     10          1           0       -1.813942   -1.680544    0.789277
     11          8           0       -3.186233    1.428730   -1.350136
     12          1           0       -3.813269    0.941369   -1.888774
     13          8           0       -1.449010    1.213662   -0.070311
     14         29           0        0.038069    0.002514    0.614216
     15         17           0        1.257065    1.787279    1.401732
     16          6           0        2.260615   -0.658480   -1.263429
     17          6           0        2.740157   -1.110392    0.099527
     18          6           0        3.654037   -2.327090    0.047436
     19          1           0        3.142493   -3.183550   -0.383264
     20          1           0        3.970991   -2.581942    1.053289
     21          1           0        4.534729   -2.116765   -0.547080
     22          7           0        1.572778   -1.307117    0.975811
     23          1           0        3.291993   -0.260172    0.493661
     24          1           0        1.254679   -2.264398    0.904442
     25          1           0        1.869636   -1.189421    1.933965
     26          8           0        3.204485   -0.686260   -2.177649
     27          1           0        2.864639   -0.341936   -3.009665
     28          8           0        1.136975   -0.268994   -1.486273
     29          8           0        0.187798    3.775198   -0.990925
     30          8           0       -1.136994   -0.413856    2.689532
     31          1           0       -0.669770    3.433539   -1.234770
     32          1           0       -1.496713    0.377795    3.089027
     33          1           0       -0.710311   -0.892123    3.399943
     34          1           0        0.499285    3.188812   -0.294722
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515073   0.000000
     3  C    2.547991   1.524624   0.000000
     4  H    3.465316   2.137644   1.084293   0.000000
     5  H    2.865312   2.182903   1.085400   1.743483   0.000000
     6  H    2.803732   2.166075   1.086192   1.764559   1.764356
     7  N    2.396574   1.467436   2.492554   2.701595   3.438710
     8  H    2.085515   1.088741   2.151842   2.494288   2.483257
     9  H    3.229482   2.038059   2.885674   2.726163   3.804001
    10  H    2.869056   2.048255   2.534632   2.691931   3.591645
    11  O    1.303112   2.444565   2.959582   3.987050   2.800162
    12  H    1.906036   2.490913   2.591807   3.575609   2.115845
    13  O    1.219825   2.388950   3.578076   4.415196   4.043428
    14  Cu   2.793553   2.950432   4.270601   4.715019   5.070716
    15  Cl   4.306294   5.014605   6.341239   6.928283   7.017869
    16  C    4.769298   4.556646   5.990341   6.120958   6.626618
    17  C    5.410452   5.154974   6.497520   6.567215   7.302272
    18  C    6.711890   6.218894   7.435428   7.306908   8.271291
    19  H    6.677596   5.954338   7.044258   6.773095   7.875026
    20  H    7.292201   6.819732   7.968982   7.828816   8.876836
    21  H    7.379383   6.958557   8.235882   8.126074   9.003793
    22  N    4.682686   4.366167   5.575913   5.663259   6.490597
    23  H    5.801174   5.803397   7.202502   7.389621   7.982332
    24  H    4.903502   4.276012   5.311736   5.214657   6.277373
    25  H    5.303205   5.104913   6.237279   6.352411   7.192772
    26  O    5.834235   5.615367   7.026429   7.101828   7.567727
    27  H    5.712100   5.546587   6.945630   7.062081   7.358689
    28  O    3.627499   3.499673   4.980353   5.233049   5.540660
    29  O    3.972560   5.217130   6.501808   7.337867   6.689015
    30  O    3.809086   3.892588   4.535589   4.951165   5.475418
    31  H    3.229868   4.554151   5.747029   6.631234   5.849524
    32  H    3.953588   4.339958   4.920857   5.480880   5.760867
    33  H    4.730005   4.681296   5.270883   5.551509   6.261561
    34  H    3.783509   4.931677   6.274566   7.058591   6.614941
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.795587   0.000000
     8  H    3.058967   2.076811   0.000000
     9  H    3.372078   1.008694   2.228654   0.000000
    10  H    2.460245   1.012337   2.891959   1.622512   0.000000
    11  O    3.187254   3.619702   2.793314   4.393900   4.015951
    12  H    2.960093   3.871594   2.708859   4.523518   4.247787
    13  O    3.659119   2.613600   2.935652   3.504677   3.041134
    14  Cu   4.392534   2.069833   3.384019   2.655853   2.508641
    15  Cl   6.341536   4.355038   5.379738   4.934193   4.672471
    16  C    6.545905   3.861879   4.214464   3.644679   4.675493
    17  C    6.866091   4.085235   5.078272   3.872910   4.641190
    18  C    7.847646   5.073093   6.059573   4.608130   5.555821
    19  H    7.523035   4.829123   5.729658   4.179075   5.310379
    20  H    8.260604   5.545598   6.799935   5.135133   5.860688
    21  H    8.718452   5.931223   6.679152   5.462648   6.502443
    22  N    5.772480   3.083559   4.575422   3.022520   3.412348
    23  H    7.499126   4.793300   5.784090   4.750595   5.308053
    24  H    5.535059   2.891925   4.474459   2.568393   3.125794
    25  H    6.285488   3.774801   5.443966   3.820094   3.888478
    26  O    7.679837   5.058911   5.091443   4.735226   5.914040
    27  H    7.682975   5.240003   4.884525   4.947320   6.173569
    28  O    5.570671   3.068951   3.133918   3.028667   3.984786
    29  O    6.724539   5.471827   5.255758   6.131941   6.077928
    30  O    4.084394   2.921688   4.785659   3.635371   2.381959
    31  H    5.982064   5.016756   4.611732   5.723721   5.617806
    32  H    4.351758   3.614044   5.280833   4.435115   3.102618
    33  H    4.804057   3.546361   5.532791   4.083789   2.941970
    34  H    6.439192   4.944051   5.070527   5.605936   5.498791
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959597   0.000000
    13  O    2.168445   2.995109   0.000000
    14  Cu   4.035951   4.688200   2.036384   0.000000
    15  Cl   5.238725   6.103383   3.133494   2.300331   0.000000
    16  C    5.833706   6.312103   4.323166   2.983651   3.753923
    17  C    6.608386   7.149158   4.793661   2.967278   3.505966
    18  C    7.927717   8.378090   6.212236   4.338607   4.950518
    19  H    7.890548   8.225822   6.365164   4.558883   5.608047
    20  H    8.549140   9.036822   6.711593   4.726528   5.155278
    21  H    8.533973   8.991185   6.864706   5.104890   5.457336
    22  N    5.961802   6.501619   4.071843   2.049687   3.139486
    23  H    6.944019   7.589760   4.996735   3.266735   3.026150
    24  H    6.200324   6.615369   4.511871   2.589065   4.082082
    25  H    6.572811   7.172797   4.561287   2.552858   3.085330
    26  O    6.782274   7.209819   5.450283   4.277278   4.766845
    27  H    6.519383   6.891860   5.446765   4.608758   5.155412
    28  O    4.646604   5.111938   3.300081   2.386077   3.547288
    29  O    4.125413   4.984502   3.176182   4.102686   3.289370
    30  O    4.890136   5.473571   3.219146   2.420966   3.497848
    31  H    3.219496   4.064507   2.625078   3.961277   3.657049
    32  H    4.864679   5.519289   3.268388   2.936168   3.523763
    33  H    5.837791   6.400045   4.125854   3.020054   3.878480
    34  H    4.218392   5.117629   2.783420   3.345353   2.327334
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513880   0.000000
    18  C    2.538553   1.522578   0.000000
    19  H    2.815738   2.166321   1.086603   0.000000
    20  H    3.462986   2.142445   1.084965   1.764093   0.000000
    21  H    2.794879   2.156705   1.083192   1.761587   1.759367
    22  N    2.430647   1.472871   2.496770   2.798587   2.717094
    23  H    2.075995   1.087538   2.145306   3.055730   2.482908
    24  H    2.879330   2.046035   2.548589   2.463101   2.738857
    25  H    3.264673   2.032047   2.835025   3.311535   2.670280
    26  O    1.314329   2.362418   2.800968   3.075731   3.823624
    27  H    1.874669   3.205166   3.729591   3.879428   4.769616
    28  O    1.209928   2.406845   3.594944   3.705856   4.453173
    29  O    4.901870   5.618950   7.094428   7.584434   7.674931
    30  O    5.218188   4.714402   5.796129   5.952082   5.785273
    31  H    5.033150   5.835688   7.316024   7.684028   7.934600
    32  H    5.842538   5.394708   6.564899   6.801633   6.542175
    33  H    5.534259   4.779761   5.687351   5.865781   5.502441
    34  H    4.340776   4.864164   6.363545   6.899376   6.868149
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427518   0.000000
    23  H    2.464644   2.069846   0.000000
    24  H    3.589908   1.011270   2.887267   0.000000
    25  H    3.757429   1.009969   2.227348   1.610486   0.000000
    26  O    2.544534   3.604475   2.706493   3.973858   4.352053
    27  H    3.464613   4.299360   3.530242   4.648447   5.113486
    28  O    3.980085   2.707302   2.926486   3.116249   3.616906
    29  O    7.335396   5.622823   5.303228   6.419296   6.002583
    30  O    6.748629   3.328306   4.945846   3.511574   3.195654
    31  H    7.639739   5.691178   5.685644   6.383276   6.153148
    32  H    7.471439   4.089791   5.484034   4.395879   3.888784
    33  H    6.677513   3.355761   4.986409   3.460036   2.982214
    34  H    6.670655   4.793748   4.507356   5.634369   5.100376
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962447   0.000000
    28  O    2.219619   2.304531   0.000000
    29  O    5.514827   5.309574   4.183514   0.000000
    30  O    6.527794   6.964128   4.757023   5.731405   0.000000
    31  H    5.733377   5.467770   4.127509   0.954785   5.515514
    32  H    7.139422   7.532161   5.318648   5.570092   0.956925
    33  H    6.817444   7.359759   5.260786   6.470718   0.956808
    34  H    5.087209   5.043014   3.712528   0.962065   4.956047
                   31         32         33         34
    31  H    0.000000
    32  H    5.358789   0.000000
    33  H    6.339839   1.525709   0.000000
    34  H    1.519958   4.830692   5.636285   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.04D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.506078    0.048654   -0.630211
      2          6           0       -2.176718   -1.425300   -0.750327
      3          6           0       -3.370480   -2.345791   -0.522054
      4          1           0       -3.037688   -3.375422   -0.591341
      5          1           0       -4.145063   -2.212669   -1.270648
      6          1           0       -3.804730   -2.184084    0.460337
      7          7           0       -1.067833   -1.691976    0.173051
      8          1           0       -1.802360   -1.553634   -1.764596
      9          1           0       -0.506063   -2.448088   -0.187744
     10          1           0       -1.428239   -1.996762    1.068617
     11          8           0       -3.576487    0.528198   -1.197981
     12          1           0       -4.105272   -0.131761   -1.651486
     13          8           0       -1.770274    0.816984   -0.033355
     14         29           0       -0.014632    0.029423    0.633224
     15         17           0        0.811113    2.102248    1.192745
     16          6           0        2.197209   -0.293707   -1.343014
     17          6           0        2.837557   -0.503990    0.012555
     18          6           0        3.997845   -1.489574   -0.011903
     19          1           0        3.670230   -2.472897   -0.338168
     20          1           0        4.416765   -1.576484    0.985144
     21          1           0        4.775874   -1.145392   -0.682360
     22          7           0        1.792449   -0.872522    0.982751
     23          1           0        3.203844    0.478824    0.300043
     24          1           0        1.694732   -1.878751    1.007665
     25          1           0        2.105417   -0.606297    1.905363
     26          8           0        3.073409   -0.195816   -2.317772
     27          1           0        2.621264   -0.011315   -3.147126
     28          8           0        1.004558   -0.182596   -1.513789
     29          8           0       -0.803243    3.581732   -1.261830
     30          8           0       -0.954370   -0.445735    2.813177
     31          1           0       -1.573530    3.039264   -1.416755
     32          1           0       -1.461455    0.280246    3.175836
     33          1           0       -0.394014   -0.752240    3.525593
     34          1           0       -0.331368    3.143594   -0.547030
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4630456      0.2857871      0.2640826
 Leave Link  202 at Wed May 26 15:09:59 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.2518568399 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2589
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       5.76%
 GePol: Cavity surface area                          =    344.616 Ang**2
 GePol: Cavity volume                                =    362.960 Ang**3
 Leave Link  301 at Wed May 26 15:09:59 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.85D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  7.30D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 15:09:59 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 15:09:59 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999245   -0.038812   -0.000465   -0.001720 Ang=  -4.45 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999729    0.022882   -0.000479    0.004329 Ang=   2.67 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.85D-01
 Max alpha theta=  5.980 degrees.
 Max  beta theta=  6.006 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Wed May 26 15:10:02 2021, MaxMem=  4294967296 cpu:        32.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20108763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2569.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.13D-15 for   2068    362.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2568.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.50D-12 for   2144   2088.
 E= -2900.40257881269    
 DIIS: error= 5.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40257881269     IErMin= 1 ErrMin= 5.31D-03
 ErrMax= 5.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 2.76D-02
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.657 Goal=   None    Shift=    0.000
 Gap=   212.972 Goal=   None    Shift=    0.000
 GapD=  102.657 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.41D-03 MaxDP=4.53D-01              OVMax= 6.73D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.12D-03    CP:  1.03D+00
 E= -2900.40307720214     Delta-E=       -0.000498389452 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40307720214     IErMin= 2 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-05 BMatP= 2.76D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com:  0.297D-02 0.997D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.296D-02 0.997D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=2.65D-02 DE=-4.98D-04 OVMax= 1.56D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.09D-05    CP:  1.03D+00  1.04D+00
 E= -2900.40307749493     Delta-E=       -0.000000292795 Rises=F Damp=F
 DIIS: error= 2.26D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40307749493     IErMin= 2 ErrMin= 1.49D-04
 ErrMax= 2.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 9.03D-05
 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01
 Coeff-Com: -0.159D-02 0.529D+00 0.472D+00
 Coeff-En:   0.000D+00 0.496D+00 0.504D+00
 Coeff:     -0.636D-03 0.509D+00 0.491D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.52D-05 MaxDP=1.33D-02 DE=-2.93D-07 OVMax= 8.88D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.92D-05    CP:  1.03D+00  1.06D+00  6.92D-01
 E= -2900.40309676603     Delta-E=       -0.000019271095 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40309676603     IErMin= 4 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 9.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.533D-03 0.907D-01 0.154D+00 0.756D+00
 Coeff:     -0.533D-03 0.907D-01 0.154D+00 0.756D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=2.15D-03 DE=-1.93D-05 OVMax= 2.11D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.08D-06    CP:  1.03D+00  1.06D+00  8.07D-01  1.05D+00
 E= -2900.40309705762     Delta-E=       -0.000000291591 Rises=F Damp=F
 DIIS: error= 9.40D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40309705762     IErMin= 5 ErrMin= 9.40D-06
 ErrMax= 9.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-07 BMatP= 2.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-04-0.406D-01 0.687D-02 0.441D+00 0.593D+00
 Coeff:     -0.204D-04-0.406D-01 0.687D-02 0.441D+00 0.593D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=9.19D-06 MaxDP=1.79D-03 DE=-2.92D-07 OVMax= 5.62D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.37D-06    CP:  1.03D+00  1.07D+00  8.00D-01  1.15D+00  6.22D-01
 E= -2900.40309716558     Delta-E=       -0.000000107958 Rises=F Damp=F
 DIIS: error= 2.66D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40309716558     IErMin= 6 ErrMin= 2.66D-06
 ErrMax= 2.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 6.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-04-0.185D-01-0.655D-02 0.101D+00 0.183D+00 0.741D+00
 Coeff:      0.234D-04-0.185D-01-0.655D-02 0.101D+00 0.183D+00 0.741D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=3.42D-04 DE=-1.08D-07 OVMax= 4.03D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.70D-07    CP:  1.03D+00  1.07D+00  8.10D-01  1.16D+00  7.02D-01
                    CP:  9.52D-01
 E= -2900.40309717400     Delta-E=       -0.000000008428 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40309717400     IErMin= 6 ErrMin= 2.66D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-09 BMatP= 1.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-04-0.425D-02-0.426D-02-0.527D-02 0.139D-01 0.406D+00
 Coeff-Com:  0.593D+00
 Coeff:      0.148D-04-0.425D-02-0.426D-02-0.527D-02 0.139D-01 0.406D+00
 Coeff:      0.593D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=9.27D-07 MaxDP=1.71D-04 DE=-8.43D-09 OVMax= 3.12D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.21D-07    CP:  1.03D+00  1.07D+00  8.10D-01  1.17D+00  6.72D-01
                    CP:  1.09D+00  9.33D-01
 E= -2900.40309717971     Delta-E=       -0.000000005702 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40309717971     IErMin= 8 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 9.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-05 0.513D-02 0.134D-02-0.326D-01-0.593D-01-0.165D+00
 Coeff-Com:  0.717D-01 0.118D+01
 Coeff:     -0.470D-05 0.513D-02 0.134D-02-0.326D-01-0.593D-01-0.165D+00
 Coeff:      0.717D-01 0.118D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.30D-07 MaxDP=5.99D-05 DE=-5.70D-09 OVMax= 5.76D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.10D-07    CP:  1.03D+00  1.07D+00  8.10D-01  1.17D+00  6.79D-01
                    CP:  1.18D+00  1.30D+00  1.85D+00
 E= -2900.40309718775     Delta-E=       -0.000000008044 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40309718775     IErMin= 9 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 3.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-04 0.416D-02 0.345D-02-0.971D-03-0.215D-01-0.333D+00
 Coeff-Com: -0.474D+00 0.215D+00 0.161D+01
 Coeff:     -0.126D-04 0.416D-02 0.345D-02-0.971D-03-0.215D-01-0.333D+00
 Coeff:     -0.474D+00 0.215D+00 0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.61D-04 DE=-8.04D-09 OVMax= 1.00D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.25D-07    CP:  1.03D+00  1.07D+00  8.12D-01  1.18D+00  6.75D-01
                    CP:  1.30D+00  1.76D+00  3.00D+00  2.52D+00
 E= -2900.40309719894     Delta-E=       -0.000000011190 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40309719894     IErMin=10 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 2.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-05-0.523D-02-0.901D-03 0.390D-01 0.693D-01 0.107D+00
 Coeff-Com: -0.204D+00-0.144D+01 0.408D+00 0.202D+01
 Coeff:      0.265D-05-0.523D-02-0.901D-03 0.390D-01 0.693D-01 0.107D+00
 Coeff:     -0.204D+00-0.144D+01 0.408D+00 0.202D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.03D-06 MaxDP=2.68D-04 DE=-1.12D-08 OVMax= 1.80D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.03D+00  1.07D+00  8.15D-01  1.19D+00  6.73D-01
                    CP:  1.46D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40309720914     Delta-E=       -0.000000010199 Rises=F Damp=F
 DIIS: error= 4.94D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40309720914     IErMin=11 ErrMin= 4.94D-07
 ErrMax= 4.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-05-0.354D-02-0.126D-02 0.184D-01 0.408D-01 0.131D+00
 Coeff-Com:  0.628D-01-0.762D+00-0.185D+00 0.927D+00 0.772D+00
 Coeff:      0.439D-05-0.354D-02-0.126D-02 0.184D-01 0.408D-01 0.131D+00
 Coeff:      0.628D-01-0.762D+00-0.185D+00 0.927D+00 0.772D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.77D-07 MaxDP=4.35D-05 DE=-1.02D-08 OVMax= 4.47D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  1.03D+00  1.07D+00  8.16D-01  1.19D+00  6.76D-01
                    CP:  1.49D+00  2.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00
 E= -2900.40309721014     Delta-E=       -0.000000001000 Rises=F Damp=F
 DIIS: error= 2.80D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40309721014     IErMin=12 ErrMin= 2.80D-07
 ErrMax= 2.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-11 BMatP= 3.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-06 0.569D-03-0.144D-04-0.648D-02-0.744D-02-0.630D-02
 Coeff-Com:  0.855D-01 0.151D+00-0.113D+00-0.300D+00 0.145D+00 0.105D+01
 Coeff:      0.274D-06 0.569D-03-0.144D-04-0.648D-02-0.744D-02-0.630D-02
 Coeff:      0.855D-01 0.151D+00-0.113D+00-0.300D+00 0.145D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.11D-07 MaxDP=2.88D-05 DE=-1.00D-09 OVMax= 1.55D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.25D-08    CP:  1.03D+00  1.07D+00  8.16D-01  1.19D+00  6.81D-01
                    CP:  1.51D+00  2.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.36D+00
 E= -2900.40309721020     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40309721020     IErMin=13 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 7.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.786D-06 0.102D-02 0.274D-03-0.700D-02-0.121D-01-0.314D-01
 Coeff-Com:  0.291D-01 0.230D+00-0.882D-02-0.339D+00-0.108D+00 0.462D+00
 Coeff-Com:  0.783D+00
 Coeff:     -0.786D-06 0.102D-02 0.274D-03-0.700D-02-0.121D-01-0.314D-01
 Coeff:      0.291D-01 0.230D+00-0.882D-02-0.339D+00-0.108D+00 0.462D+00
 Coeff:      0.783D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.09D-08 MaxDP=7.67D-06 DE=-5.73D-11 OVMax= 4.54D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.32D-08    CP:  1.03D+00  1.07D+00  8.16D-01  1.19D+00  6.83D-01
                    CP:  1.51D+00  2.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00  1.45D+00  1.38D+00
 E= -2900.40309721028     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 1.88D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40309721028     IErMin=14 ErrMin= 1.88D-07
 ErrMax= 1.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 3.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.264D-06 0.564D-04 0.733D-04 0.385D-03-0.383D-03-0.561D-02
 Coeff-Com: -0.197D-01 0.481D-03 0.356D-01 0.199D-01-0.652D-01-0.228D+00
 Coeff-Com:  0.218D+00 0.104D+01
 Coeff:     -0.264D-06 0.564D-04 0.733D-04 0.385D-03-0.383D-03-0.561D-02
 Coeff:     -0.197D-01 0.481D-03 0.356D-01 0.199D-01-0.652D-01-0.228D+00
 Coeff:      0.218D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.35D-08 MaxDP=8.05D-06 DE=-8.00D-11 OVMax= 3.11D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.17D-08    CP:  1.03D+00  1.07D+00  8.17D-01  1.19D+00  6.83D-01
                    CP:  1.50D+00  2.89D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  1.47D+00  1.56D+00  2.04D+00
 E= -2900.40309721034     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40309721034     IErMin=15 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-12 BMatP= 1.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.587D-06-0.759D-03-0.208D-03 0.520D-02 0.899D-02 0.238D-01
 Coeff-Com: -0.214D-01-0.167D+00 0.524D-02 0.245D+00 0.858D-01-0.360D+00
 Coeff-Com: -0.574D+00-0.382D-01 0.179D+01
 Coeff:      0.587D-06-0.759D-03-0.208D-03 0.520D-02 0.899D-02 0.238D-01
 Coeff:     -0.214D-01-0.167D+00 0.524D-02 0.245D+00 0.858D-01-0.360D+00
 Coeff:     -0.574D+00-0.382D-01 0.179D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.10D-08 MaxDP=1.07D-05 DE=-6.09D-11 OVMax= 5.60D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.81D-08    CP:  1.03D+00  1.07D+00  8.17D-01  1.19D+00  6.85D-01
                    CP:  1.50D+00  2.89D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.49D+00  1.96D+00  3.00D+00  2.53D+00
 E= -2900.40309721026     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2900.40309721034     IErMin=16 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-12 BMatP= 9.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-06-0.141D-03-0.891D-04 0.505D-03 0.131D-02 0.847D-02
 Coeff-Com:  0.629D-02-0.174D-01-0.285D-01 0.190D-01 0.661D-01 0.131D+00
 Coeff-Com: -0.260D+00-0.807D+00 0.242D+00 0.164D+01
 Coeff:      0.293D-06-0.141D-03-0.891D-04 0.505D-03 0.131D-02 0.847D-02
 Coeff:      0.629D-02-0.174D-01-0.285D-01 0.190D-01 0.661D-01 0.131D+00
 Coeff:     -0.260D+00-0.807D+00 0.242D+00 0.164D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.87D-08 MaxDP=1.15D-05 DE= 7.82D-11 OVMax= 6.40D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.53D-08    CP:  1.03D+00  1.07D+00  8.17D-01  1.19D+00  6.86D-01
                    CP:  1.49D+00  2.89D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00  1.50D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00
 E= -2900.40309721027     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 5.57D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2900.40309721034     IErMin=17 ErrMin= 5.57D-08
 ErrMax= 5.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 5.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-06 0.516D-03 0.106D-03-0.374D-02-0.652D-02-0.133D-01
 Coeff-Com:  0.168D-01 0.126D+00-0.201D-01-0.183D+00-0.372D-01 0.350D+00
 Coeff-Com:  0.288D+00-0.342D+00-0.125D+01 0.825D+00 0.125D+01
 Coeff:     -0.320D-06 0.516D-03 0.106D-03-0.374D-02-0.652D-02-0.133D-01
 Coeff:      0.168D-01 0.126D+00-0.201D-01-0.183D+00-0.372D-01 0.350D+00
 Coeff:      0.288D+00-0.342D+00-0.125D+01 0.825D+00 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.91D-08 MaxDP=1.16D-05 DE=-7.28D-12 OVMax= 5.65D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.03D-08    CP:  1.03D+00  1.07D+00  8.17D-01  1.19D+00  6.86D-01
                    CP:  1.49D+00  2.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  1.50D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00
 E= -2900.40309721045     Delta-E=       -0.000000000181 Rises=F Damp=F
 DIIS: error= 1.69D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40309721045     IErMin=18 ErrMin= 1.69D-08
 ErrMax= 1.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-13 BMatP= 2.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-06 0.122D-03 0.341D-04-0.801D-03-0.151D-02-0.393D-02
 Coeff-Com:  0.159D-02 0.268D-01 0.186D-02-0.376D-01-0.194D-01 0.480D-01
 Coeff-Com:  0.836D-01 0.894D-01-0.287D+00-0.114D+00 0.229D+00 0.984D+00
 Coeff:     -0.107D-06 0.122D-03 0.341D-04-0.801D-03-0.151D-02-0.393D-02
 Coeff:      0.159D-02 0.268D-01 0.186D-02-0.376D-01-0.194D-01 0.480D-01
 Coeff:      0.836D-01 0.894D-01-0.287D+00-0.114D+00 0.229D+00 0.984D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=2.02D-06 DE=-1.81D-10 OVMax= 1.18D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.96D-09    CP:  1.03D+00  1.07D+00  8.17D-01  1.19D+00  6.86D-01
                    CP:  1.49D+00  2.89D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  1.50D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.24D+00  1.26D+00
 E= -2900.40309721040     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 1.32D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2900.40309721045     IErMin=19 ErrMin= 1.32D-08
 ErrMax= 1.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 3.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.522D-07-0.105D-03-0.173D-04 0.797D-03 0.134D-02 0.258D-02
 Coeff-Com: -0.430D-02-0.268D-01 0.645D-02 0.389D-01 0.362D-02-0.819D-01
 Coeff-Com: -0.572D-01 0.130D+00 0.257D+00-0.266D+00-0.284D+00 0.319D+00
 Coeff-Com:  0.961D+00
 Coeff:      0.522D-07-0.105D-03-0.173D-04 0.797D-03 0.134D-02 0.258D-02
 Coeff:     -0.430D-02-0.268D-01 0.645D-02 0.389D-01 0.362D-02-0.819D-01
 Coeff:     -0.572D-01 0.130D+00 0.257D+00-0.266D+00-0.284D+00 0.319D+00
 Coeff:      0.961D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.97D-09 MaxDP=6.35D-07 DE= 4.37D-11 OVMax= 4.58D-07

 Error on total polarization charges =  0.01416
 SCF Done:  E(UBHandHLYP) =  -2900.40309721     A.U. after   19 cycles
            NFock= 19  Conv=0.50D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890741056672D+03 PE=-1.079913977680D+04 EE= 3.041743766073D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 15:14:25 2021, MaxMem=  4294967296 cpu:      4157.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.15141080D+03


 **** Warning!!: The largest beta MO coefficient is  0.15043790D+03

 Leave Link  801 at Wed May 26 15:14:25 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 15:14:27 2021, MaxMem=  4294967296 cpu:        31.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 15:14:27 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 15:21:47 2021, MaxMem=  4294967296 cpu:      7013.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 1.93D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.14D+01 4.42D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.47D-01 9.51D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.85D-03 4.78D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.87D-05 6.95D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.52D-07 2.98D-05.
     95 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.14D-09 2.95D-06.
     37 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.73D-11 2.18D-07.
      4 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.32D-13 1.39D-08.
      3 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.26D-15 1.99D-09.
      1 vectors produced by pass 10 Test12= 5.85D-14 1.00D-09 XBig12= 3.15D-16 1.11D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   752 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.83 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 15:54:57 2021, MaxMem=  4294967296 cpu:     31795.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Wed May 26 15:55:10 2021, MaxMem=  4294967296 cpu:       198.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 15:55:10 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 16:00:34 2021, MaxMem=  4294967296 cpu:      5191.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.29907683D+00-7.40674262D+00 4.86830670D-01
 Polarizability= 1.90496641D+02 4.05853985D+00 1.70161916D+02
                 1.04335429D+01 3.75646778D+00 1.63846145D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000751970   -0.000465656   -0.000136870
      2        6           0.000144871    0.000282166    0.000503304
      3        6          -0.000279194    0.000197082    0.000108878
      4        1           0.000113238    0.000071850    0.000020079
      5        1           0.000097793    0.000183614   -0.000303140
      6        1          -0.000082048   -0.000237123   -0.000087206
      7        7           0.000160265   -0.000129762    0.000220513
      8        1          -0.000238992    0.000076489    0.000119128
      9        1           0.000077002   -0.000034774   -0.000121913
     10        1           0.000167924   -0.000012441    0.000051292
     11        8           0.000555745   -0.000076062    0.000280822
     12        1          -0.000096158   -0.000208329   -0.000116738
     13        8           0.000047088    0.000396217   -0.000569713
     14       29           0.000269107   -0.000420330    0.000372141
     15       17           0.000062164   -0.000010498   -0.000235514
     16        6           0.000150080   -0.000031967   -0.000052334
     17        6          -0.000015373    0.000035309    0.000035746
     18        6           0.000037801    0.000027420    0.000034930
     19        1          -0.000027568   -0.000023956    0.000007146
     20        1           0.000027342    0.000024531   -0.000081618
     21        1          -0.000003865   -0.000007947   -0.000008807
     22        7          -0.000026494   -0.000065271   -0.000032684
     23        1          -0.000017372   -0.000017375   -0.000077471
     24        1           0.000049994   -0.000117005   -0.000156605
     25        1           0.000004660    0.000059447    0.000071392
     26        8          -0.000125359   -0.000004574   -0.000000849
     27        1          -0.000023067   -0.000054469   -0.000002913
     28        8          -0.000022758   -0.000119801    0.000012258
     29        8           0.000227063    0.000242688   -0.000280482
     30        8          -0.000206751    0.000120770   -0.000013990
     31        1          -0.000102000   -0.000298280    0.000523929
     32        1           0.000085593    0.000008536   -0.000053946
     33        1          -0.000177018    0.000105230    0.000015881
     34        1          -0.000081741    0.000504270   -0.000044646
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000751970 RMS     0.000202783
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 16:00:35 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001383272 RMS     0.000203311
 Search for a local minimum.
 Step number   7 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20331D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  1  0
     Eigenvalues ---   -0.00076   0.00028   0.00047   0.00103   0.00148
     Eigenvalues ---    0.00171   0.00193   0.00210   0.00252   0.00273
     Eigenvalues ---    0.00295   0.00407   0.00518   0.00754   0.00816
     Eigenvalues ---    0.00937   0.01027   0.01174   0.01307   0.01404
     Eigenvalues ---    0.01732   0.01920   0.02205   0.02411   0.02776
     Eigenvalues ---    0.02926   0.03076   0.03234   0.03631   0.03812
     Eigenvalues ---    0.03929   0.04022   0.04151   0.04498   0.04689
     Eigenvalues ---    0.04754   0.04805   0.04888   0.04961   0.05031
     Eigenvalues ---    0.05397   0.05766   0.05853   0.06032   0.06184
     Eigenvalues ---    0.06671   0.07040   0.08096   0.09280   0.10098
     Eigenvalues ---    0.10545   0.12215   0.13322   0.13332   0.14176
     Eigenvalues ---    0.15178   0.15404   0.15821   0.15957   0.16381
     Eigenvalues ---    0.17436   0.17707   0.19879   0.20634   0.24093
     Eigenvalues ---    0.24258   0.25933   0.29091   0.30159   0.30687
     Eigenvalues ---    0.33653   0.33755   0.35510   0.35871   0.35928
     Eigenvalues ---    0.36083   0.36140   0.36266   0.36540   0.36923
     Eigenvalues ---    0.37260   0.42403   0.47371   0.47775   0.48122
     Eigenvalues ---    0.48478   0.50485   0.55018   0.55244   0.56153
     Eigenvalues ---    0.57117   0.57803   0.58363   0.58803   0.81285
     Eigenvalues ---    0.90588
 Eigenvalue     1 is  -7.62D-04 should be greater than     0.000000 Eigenvector:
                          A65       D54       D53       D55       D42
   1                    0.39368  -0.39091  -0.36135  -0.34257  -0.33967
                          D43       D41       A68       D33       D39
   1                   -0.32645  -0.32160   0.17994   0.07068   0.06735
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.68829402D-03 EMin=-7.62359710D-04
 Quintic linear search produced a step of -0.08193.
 Maximum step size (   0.424) exceeded in Quadratic search.
    -- Step size scaled by   0.726
 Iteration  1 RMS(Cart)=  0.15501029 RMS(Int)=  0.02269464
 Iteration  2 RMS(Cart)=  0.07339278 RMS(Int)=  0.00614639
 Iteration  3 RMS(Cart)=  0.00853695 RMS(Int)=  0.00007890
 Iteration  4 RMS(Cart)=  0.00010236 RMS(Int)=  0.00006683
 Iteration  5 RMS(Cart)=  0.00000003 RMS(Int)=  0.00006683
 ITry= 1 IFail=0 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86307  -0.00053   0.00008  -0.00399  -0.00395   2.85912
    R2        2.46252  -0.00055  -0.00003  -0.00196  -0.00200   2.46053
    R3        2.30514   0.00009   0.00038   0.00159   0.00190   2.30703
    R4        2.88112   0.00001   0.00015  -0.00053  -0.00037   2.88075
    R5        2.77305   0.00023  -0.00011  -0.00001  -0.00009   2.77296
    R6        2.05742  -0.00020   0.00000  -0.00031  -0.00031   2.05711
    R7        2.04902  -0.00006  -0.00001  -0.00017  -0.00018   2.04884
    R8        2.05111   0.00023  -0.00010   0.00055   0.00045   2.05156
    R9        2.05261  -0.00010   0.00012  -0.00091  -0.00079   2.05181
   R10        1.90616   0.00011  -0.00001   0.00020   0.00019   1.90635
   R11        1.91304  -0.00005   0.00004  -0.00015  -0.00016   1.91288
   R12        3.91142  -0.00002  -0.00010   0.00320   0.00313   3.91455
   R13        4.50125  -0.00002  -0.01180   0.00293  -0.00885   4.49240
   R14        1.81337   0.00023   0.00004   0.00052   0.00055   1.81393
   R15        3.84821   0.00031  -0.00076   0.01403   0.01325   3.86146
   R16        4.34700   0.00041   0.00020   0.00422   0.00442   4.35141
   R17        3.87335   0.00014  -0.00025  -0.00032  -0.00057   3.87277
   R18        4.57496   0.00008   0.00579   0.00237   0.00820   4.58316
   R19        4.39802   0.00007  -0.00291  -0.00237  -0.00528   4.39274
   R20        2.86082  -0.00004  -0.00004  -0.00029  -0.00033   2.86049
   R21        2.48372  -0.00011  -0.00004  -0.00027  -0.00031   2.48341
   R22        2.28643  -0.00002   0.00004   0.00011   0.00015   2.28658
   R23        2.87726   0.00000  -0.00004  -0.00078  -0.00083   2.87643
   R24        2.78332   0.00004  -0.00008  -0.00037  -0.00045   2.78287
   R25        2.05515  -0.00005   0.00003   0.00015   0.00018   2.05533
   R26        2.05338   0.00002   0.00001  -0.00012  -0.00010   2.05328
   R27        2.05029  -0.00007   0.00003   0.00018   0.00021   2.05050
   R28        2.04694   0.00000   0.00000  -0.00002  -0.00001   2.04692
   R29        1.91102   0.00011   0.00001   0.00038   0.00039   1.91141
   R30        1.90856   0.00008  -0.00004   0.00006   0.00002   1.90858
   R31        1.81876  -0.00001   0.00000   0.00001   0.00001   1.81877
   R32        1.80428   0.00006   0.00001   0.00334   0.00335   1.80763
   R33        1.81804  -0.00028   0.00000  -0.00058  -0.00058   1.81746
   R34        1.80833  -0.00006   0.00001   0.00004   0.00005   1.80837
   R35        1.80810  -0.00012   0.00001  -0.00004  -0.00003   1.80807
    A1        2.09675  -0.00015  -0.00032   0.00488   0.00456   2.10131
    A2        2.11816   0.00020   0.00048   0.00069   0.00115   2.11930
    A3        2.06790  -0.00005  -0.00014  -0.00569  -0.00582   2.06208
    A4        1.98808  -0.00018  -0.00109   0.00198   0.00084   1.98892
    A5        1.86626   0.00002   0.00021   0.00186   0.00214   1.86840
    A6        1.83722  -0.00001   0.00079  -0.00423  -0.00344   1.83378
    A7        1.96898   0.00048  -0.00133   0.00541   0.00406   1.97303
    A8        1.91510  -0.00026   0.00057  -0.00528  -0.00472   1.91039
    A9        1.88069  -0.00008   0.00107  -0.00035   0.00072   1.88141
   A10        1.90015  -0.00020  -0.00008  -0.00128  -0.00136   1.89879
   A11        1.96217  -0.00047   0.00055  -0.00311  -0.00256   1.95960
   A12        1.93753   0.00046  -0.00085   0.00321   0.00236   1.93989
   A13        1.86651   0.00020   0.00043  -0.00065  -0.00023   1.86629
   A14        1.89850  -0.00009   0.00026  -0.00016   0.00010   1.89860
   A15        1.89676   0.00009  -0.00026   0.00191   0.00165   1.89841
   A16        1.90922  -0.00004   0.00056  -0.00207  -0.00154   1.90768
   A17        1.92022  -0.00002  -0.00076   0.00044  -0.00034   1.91987
   A18        1.95332  -0.00002   0.00179   0.00476   0.00670   1.96003
   A19        1.86400   0.00009  -0.00013   0.00220   0.00210   1.86610
   A20        2.00374  -0.00003   0.00038  -0.00627  -0.00586   1.99788
   A21        1.80787   0.00002  -0.00219   0.00124  -0.00109   1.80679
   A22        1.96173   0.00000   0.00490  -0.00279   0.00194   1.96368
   A23        1.98829  -0.00019   0.00004   0.00308   0.00312   1.99140
   A24        2.02262  -0.00015   0.00059   0.00144   0.00203   2.02466
   A25        1.37982  -0.00004   0.00039  -0.00202  -0.00171   1.37811
   A26        1.69165  -0.00003  -0.00060  -0.00221  -0.00273   1.68892
   A27        1.40955  -0.00003  -0.00258  -0.00153  -0.00417   1.40538
   A28        1.61141   0.00012   0.00135   0.00886   0.01016   1.62157
   A29        1.60680  -0.00006   0.00567  -0.00312   0.00255   1.60935
   A30        1.60937  -0.00004  -0.00058  -0.00460  -0.00519   1.60418
   A31        1.66813  -0.00001  -0.00100  -0.00254  -0.00353   1.66460
   A32        1.67328   0.00025  -0.00696  -0.00841  -0.01537   1.65791
   A33        1.61596   0.00138   0.00775   0.05682   0.06462   1.68058
   A34        1.97409   0.00015   0.00010   0.00128   0.00137   1.97546
   A35        2.16046  -0.00012  -0.00018  -0.00189  -0.00206   2.15840
   A36        2.14792  -0.00003   0.00007   0.00059   0.00066   2.14858
   A37        1.97999  -0.00006   0.00035   0.00362   0.00397   1.98396
   A38        1.90122  -0.00019  -0.00024  -0.00189  -0.00213   1.89909
   A39        1.82724   0.00010  -0.00012  -0.00119  -0.00132   1.82592
   A40        1.97072   0.00019   0.00004  -0.00047  -0.00043   1.97029
   A41        1.90982  -0.00006  -0.00003  -0.00035  -0.00039   1.90943
   A42        1.86604   0.00002  -0.00003   0.00005   0.00002   1.86606
   A43        1.93997  -0.00001   0.00005   0.00024   0.00029   1.94026
   A44        1.90851   0.00004  -0.00009  -0.00042  -0.00051   1.90800
   A45        1.93010  -0.00001   0.00002   0.00038   0.00040   1.93051
   A46        1.89637   0.00000   0.00001  -0.00055  -0.00054   1.89584
   A47        1.89469   0.00001   0.00001   0.00045   0.00046   1.89515
   A48        1.89328  -0.00002   0.00000  -0.00013  -0.00012   1.89316
   A49        1.98576  -0.00024  -0.00022   0.00080   0.00057   1.98633
   A50        1.93570   0.00022   0.00016   0.00397   0.00413   1.93983
   A51        1.88913  -0.00006  -0.00002  -0.00463  -0.00464   1.88449
   A52        1.91108  -0.00009   0.00008  -0.00066  -0.00059   1.91049
   A53        1.89220   0.00020  -0.00007  -0.00013  -0.00020   1.89200
   A54        1.84390  -0.00001   0.00008   0.00047   0.00056   1.84446
   A55        1.91790  -0.00002   0.00005   0.00037   0.00042   1.91832
   A56        1.83124  -0.00104  -0.00115  -0.05043  -0.05159   1.77966
   A57        1.09902  -0.00001  -0.00021   0.00051   0.00032   1.09934
   A58        2.29984   0.00005   0.00656   0.01003   0.01665   2.31649
   A59        2.04120  -0.00002  -0.00738  -0.00991  -0.01741   2.02380
   A60        1.98018  -0.00001   0.00155   0.00176   0.00330   1.98348
   A61        2.10133   0.00008   0.00118  -0.00129  -0.00005   2.10128
   A62        1.84543  -0.00005  -0.00016  -0.00012  -0.00026   1.84517
   A63        2.99123   0.00008   0.00173   0.00684   0.00846   2.99969
   A64        3.07146  -0.00007  -0.00022  -0.00423  -0.00443   3.06703
   A65        3.14879  -0.00078  -0.00757  -0.37544  -0.38300   2.76578
   A66        3.06911  -0.00003  -0.00437  -0.00339  -0.00788   3.06123
   A67        2.98818  -0.00021   0.00095   0.01095   0.01189   3.00007
   A68        3.13587  -0.00044  -0.00291  -0.16788  -0.17079   2.96508
    D1       -0.78512   0.00031  -0.00828   0.01478   0.00649  -0.77863
    D2       -2.97254  -0.00021  -0.00600   0.00502  -0.00098  -2.97352
    D3        1.31357  -0.00012  -0.00769   0.00655  -0.00115   1.31242
    D4        2.38639   0.00051  -0.00894   0.01961   0.01066   2.39705
    D5        0.19897  -0.00001  -0.00667   0.00986   0.00320   0.20217
    D6       -1.79811   0.00008  -0.00835   0.01138   0.00302  -1.79508
    D7        0.02495   0.00008  -0.00143  -0.00558  -0.00702   0.01793
    D8        3.13748  -0.00011  -0.00078  -0.01018  -0.01095   3.12653
    D9        0.09229  -0.00003  -0.00006  -0.02383  -0.02388   0.06841
   D10       -3.01987   0.00017  -0.00071  -0.01924  -0.01997  -3.03983
   D11       -3.10647  -0.00027  -0.00081  -0.00530  -0.00612  -3.11259
   D12        1.11184  -0.00011  -0.00163  -0.00176  -0.00340   1.10845
   D13       -1.01707  -0.00023  -0.00107  -0.00435  -0.00542  -1.02250
   D14       -0.97468   0.00000  -0.00237   0.00298   0.00063  -0.97406
   D15       -3.03955   0.00017  -0.00319   0.00653   0.00335  -3.03620
   D16        1.11472   0.00004  -0.00262   0.00393   0.00132   1.11604
   D17        1.12237   0.00003  -0.00150   0.00243   0.00092   1.12330
   D18       -0.94250   0.00020  -0.00232   0.00598   0.00365  -0.93885
   D19       -3.07141   0.00008  -0.00175   0.00338   0.00162  -3.06979
   D20       -2.61910   0.00010   0.00729   0.01352   0.02078  -2.59833
   D21        1.62164   0.00003   0.00757   0.01181   0.01933   1.64097
   D22       -0.37824   0.00002   0.00969   0.00724   0.01694  -0.36130
   D23        1.46516  -0.00002   0.00941   0.00592   0.01531   1.48048
   D24       -0.57728  -0.00009   0.00968   0.00422   0.01387  -0.56341
   D25       -2.57716  -0.00010   0.01181  -0.00035   0.01148  -2.56569
   D26       -0.65155   0.00006   0.00881   0.00938   0.01818  -0.63337
   D27       -2.69399  -0.00002   0.00909   0.00768   0.01673  -2.67725
   D28        1.58931  -0.00003   0.01121   0.00311   0.01434   1.60366
   D29       -2.00115   0.00011   0.00038   0.01640   0.01667  -1.98448
   D30        2.21160   0.00011   0.00020   0.01736   0.01747   2.22907
   D31        0.08949   0.00009   0.00090   0.02288   0.02374   0.11323
   D32        0.34597  -0.00005  -0.00802  -0.01505  -0.02299   0.32298
   D33       -2.64222   0.00016  -0.00897  -0.02600  -0.03487  -2.67709
   D34        1.98541  -0.00010  -0.00167  -0.01761  -0.01919   1.96623
   D35        2.53574  -0.00014  -0.00533  -0.01898  -0.02422   2.51151
   D36       -0.45244   0.00007  -0.00628  -0.02994  -0.03611  -0.48856
   D37       -2.10800  -0.00019   0.00102  -0.02154  -0.02042  -2.12843
   D38       -1.72191  -0.00003  -0.00667  -0.01864  -0.02526  -1.74716
   D39        1.57310   0.00018  -0.00762  -0.02960  -0.03714   1.53595
   D40       -0.08246  -0.00008  -0.00033  -0.02120  -0.02146  -0.10392
   D41       -0.23225   0.00037   0.00035   0.23663   0.23668   0.00443
   D42        1.97318   0.00029   0.00482   0.23409   0.23860   2.21178
   D43       -2.25831   0.00038   0.00213   0.23274   0.23452  -2.02379
   D44       -0.08348  -0.00008  -0.00078  -0.02131  -0.02204  -0.10552
   D45        1.63127  -0.00012  -0.00123  -0.02231  -0.02353   1.60773
   D46       -2.04173  -0.00018  -0.00475  -0.02338  -0.02812  -2.06985
   D47       -0.24613   0.00003   0.00468   0.02167   0.02630  -0.21983
   D48        2.96795   0.00006   0.00905   0.02507   0.03418   3.00213
   D49       -1.64550   0.00005   0.00847   0.02274   0.03120  -1.61430
   D50        1.71780  -0.00009   0.00789   0.02479   0.03269   1.75048
   D51       -0.39076   0.00010   0.00765   0.02063   0.02826  -0.36250
   D52       -2.44064  -0.00004   0.00790   0.02403   0.03190  -2.40874
   D53       -0.56544   0.00031   0.00786   0.24806   0.25623  -0.30922
   D54        2.42913   0.00012   0.00918   0.25949   0.26898   2.69811
   D55       -2.17642   0.00037   0.00208   0.25044   0.25284  -1.92357
   D56        1.99522  -0.00012   0.00341   0.00308   0.00651   2.00173
   D57       -0.16840   0.00001   0.00334   0.00023   0.00359  -0.16482
   D58       -2.18358  -0.00006   0.00316   0.00017   0.00336  -2.18022
   D59       -1.19513  -0.00013  -0.00131  -0.00301  -0.00431  -1.19944
   D60        2.92443   0.00000  -0.00138  -0.00587  -0.00724   2.91720
   D61        0.90926  -0.00007  -0.00156  -0.00593  -0.00747   0.90180
   D62       -2.86783  -0.00013   0.00002   0.00045   0.00045  -2.86738
   D63        1.25173   0.00000  -0.00005  -0.00241  -0.00248   1.24926
   D64       -0.76344  -0.00007  -0.00023  -0.00246  -0.00270  -0.76614
   D65        0.03821   0.00004   0.00028   0.00976   0.01001   0.04822
   D66       -2.16840  -0.00002  -0.00666  -0.00115  -0.00790  -2.17631
   D67        1.90388  -0.00002  -0.00931  -0.00157  -0.01095   1.89293
   D68        1.40938   0.00001  -0.00072   0.00814   0.00753   1.41692
   D69       -0.79723  -0.00005  -0.00767  -0.00277  -0.01038  -0.80761
   D70       -3.00813  -0.00005  -0.01032  -0.00319  -0.01343  -3.02156
   D71        3.02454   0.00012   0.00110   0.01664   0.01785   3.04239
   D72        0.81792   0.00007  -0.00585   0.00572  -0.00007   0.81786
   D73       -1.39297   0.00007  -0.00849   0.00531  -0.00311  -1.39609
   D74       -1.63884   0.00011  -0.00020   0.01085   0.01072  -1.62813
   D75        2.43773   0.00006  -0.00715  -0.00006  -0.00720   2.43053
   D76        0.22683   0.00005  -0.00980  -0.00047  -0.01025   0.21659
   D77        0.48376   0.00043  -0.01683   0.12390   0.10707   0.59082
   D78       -0.73167   0.00006   0.00053   0.01631   0.01684  -0.71483
   D79       -2.94272   0.00001   0.00041   0.01572   0.01613  -2.92660
   D80        1.34945   0.00002   0.00060   0.01708   0.01768   1.36713
   D81        2.44957  -0.00003   0.00073   0.01692   0.01764   2.46722
   D82        0.23852  -0.00008   0.00060   0.01632   0.01693   0.25545
   D83       -1.75249  -0.00007   0.00080   0.01769   0.01848  -1.73401
   D84       -3.08310  -0.00007   0.00024  -0.00069  -0.00046  -3.08356
   D85        0.01917   0.00002   0.00004  -0.00136  -0.00132   0.01785
   D86       -1.06539   0.00006   0.00026  -0.00509  -0.00483  -1.07022
   D87        3.12413   0.00005   0.00028  -0.00429  -0.00401   3.12012
   D88        1.04042   0.00006   0.00033  -0.00411  -0.00378   1.03664
   D89        1.10857  -0.00009   0.00026  -0.00510  -0.00484   1.10373
   D90       -0.98509  -0.00010   0.00027  -0.00430  -0.00403  -0.98912
   D91       -3.06880  -0.00009   0.00032  -0.00412  -0.00380  -3.07260
   D92       -3.09856   0.00001   0.00023  -0.00558  -0.00535  -3.10392
   D93        1.09096   0.00000   0.00024  -0.00478  -0.00454   1.08642
   D94       -0.99275   0.00001   0.00029  -0.00460  -0.00431  -0.99706
   D95       -0.59362  -0.00016   0.00038  -0.01519  -0.01481  -0.60843
   D96        1.58326  -0.00012   0.00050  -0.00989  -0.00940   1.57386
   D97       -2.69628  -0.00007   0.00060  -0.00975  -0.00915  -2.70544
   D98       -2.80997  -0.00008   0.00008  -0.01813  -0.01805  -2.82802
   D99       -0.63310  -0.00003   0.00019  -0.01283  -0.01264  -0.64573
   D100       1.37055   0.00001   0.00029  -0.01268  -0.01239   1.35816
   D101       1.37194  -0.00012   0.00012  -0.01744  -0.01733   1.35462
   D102      -2.73437  -0.00008   0.00023  -0.01214  -0.01191  -2.74628
   D103      -0.73072  -0.00003   0.00033  -0.01200  -0.01167  -0.74239
         Item               Value     Threshold  Converged?
 Maximum Force            0.001383     0.000450     NO 
 RMS     Force            0.000203     0.000300     YES
 Maximum Displacement     1.634822     0.001800     NO 
 RMS     Displacement     0.201792     0.001200     NO 
 Predicted change in Energy=-1.235213D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 16:00:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.233413    0.695751   -0.907474
      2          6           0       -2.264775   -0.809252   -1.059435
      3          6           0       -3.655975   -1.416639   -0.919727
      4          1           0       -3.577690   -2.493982   -1.012965
      5          1           0       -4.332168   -1.080126   -1.699558
      6          1           0       -4.091461   -1.180090    0.046347
      7          7           0       -1.299158   -1.358721   -0.100845
      8          1           0       -1.884566   -1.000499   -2.061363
      9          1           0       -0.908004   -2.210919   -0.472901
     10          1           0       -1.768497   -1.602259    0.762324
     11          8           0       -3.124020    1.436627   -1.501840
     12          1           0       -3.773994    0.940644   -2.004754
     13          8           0       -1.360892    1.252094   -0.259699
     14         29           0        0.105975    0.043618    0.490864
     15         17           0        1.374490    1.828356    1.203506
     16          6           0        2.322431   -0.805049   -1.325641
     17          6           0        2.779888   -1.172159    0.069805
     18          6           0        3.671128   -2.405224    0.116195
     19          1           0        3.147578   -3.281964   -0.255036
     20          1           0        3.974098   -2.590824    1.141452
     21          1           0        4.561057   -2.255204   -0.482810
     22          7           0        1.598873   -1.285895    0.942111
     23          1           0        3.342967   -0.306334    0.410736
     24          1           0        1.257319   -2.237796    0.924537
     25          1           0        1.888736   -1.117448    1.894824
     26          8           0        3.267736   -0.930799   -2.229858
     27          1           0        2.942761   -0.637059   -3.086842
     28          8           0        1.213372   -0.394511   -1.581702
     29          8           0       -0.409452    3.847259   -0.575335
     30          8           0       -1.076307   -0.246733    2.588485
     31          1           0       -1.134585    3.258291   -0.369660
     32          1           0       -1.413712    0.570248    2.955162
     33          1           0       -0.662029   -0.706720    3.318027
     34          1           0        0.323685    3.429738   -0.113637
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512980   0.000000
     3  C    2.546767   1.524426   0.000000
     4  H    3.463034   2.136404   1.084200   0.000000
     5  H    2.861103   2.181111   1.085639   1.743454   0.000000
     6  H    2.807293   2.167269   1.085773   1.764203   1.765252
     7  N    2.396735   1.467388   2.495699   2.704161   3.439861
     8  H    2.080966   1.088574   2.148115   2.489237   2.475480
     9  H    3.224019   2.037038   2.895148   2.738434   3.808974
    10  H    2.878406   2.047916   2.535020   2.687006   3.592477
    11  O    1.302056   2.444994   2.960229   3.986791   2.798707
    12  H    1.907193   2.496699   2.597690   3.580340   2.118541
    13  O    1.220829   2.388667   3.581226   4.417543   4.042391
    14  Cu   2.802385   2.958254   4.274855   4.719142   5.075220
    15  Cl   4.330819   5.032109   6.351668   6.936817   7.032282
    16  C    4.814871   4.594925   6.023300   6.145054   6.670769
    17  C    5.438506   5.182230   6.516079   6.583191   7.329424
    18  C    6.747411   6.258129   7.465713   7.336773   8.312977
    19  H    6.723315   6.004575   7.085873   6.813560   7.929775
    20  H    7.316616   6.851382   7.990319   7.853687   8.907727
    21  H    7.419792   7.001090   8.271258   8.159491   9.052665
    22  N    4.694071   4.377345   5.576465   5.663797   6.495999
    23  H    5.817033   5.819029   7.210278   7.396501   7.997486
    24  H    4.913977   4.287427   5.311880   5.215060   6.282391
    25  H    5.304025   5.106299   6.225355   6.342862   7.184749
    26  O    5.887021   5.656266   7.063304   7.126305   7.619846
    27  H    5.772245   5.590926   6.989095   7.089810   7.419262
    28  O    3.677443   3.541508   5.019312   5.261702   5.589004
    29  O    3.656385   5.035839   6.194122   7.102154   6.397711
    30  O    3.801171   3.877654   4.508982   4.927219   5.448163
    31  H    2.839591   4.277619   5.339939   6.282615   5.551129
    32  H    3.950648   4.329471   4.897982   5.460617   5.736509
    33  H    4.721338   4.662776   5.237009   5.518413   6.227802
    34  H    3.826697   5.056055   6.322566   7.149823   6.673154
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.801880   0.000000
     8  H    3.056972   2.077175   0.000000
     9  H    3.386241   1.008796   2.223062   0.000000
    10  H    2.467187   1.012251   2.889429   1.623791   0.000000
    11  O    3.190617   3.620343   2.790859   4.390221   4.024762
    12  H    2.967375   3.877727   2.709461   4.526900   4.259706
    13  O    3.669495   2.616373   2.931621   3.499004   3.059086
    14  Cu   4.394715   2.071490   3.400926   2.653287   2.509232
    15  Cl   6.345579   4.359723   5.411398   4.933139   4.673556
    16  C    6.569704   3.862976   4.275314   3.624823   4.661634
    17  C    6.871393   4.086875   5.131128   3.869638   4.620863
    18  C    7.858983   5.083897   6.130314   4.620956   5.536402
    19  H    7.544030   4.847277   5.812949   4.200279   5.293791
    20  H    8.260911   5.555952   6.863753   5.156101   5.839383
    21  H    8.735098   5.940682   6.753678   5.469249   6.483822
    22  N    5.761379   3.080851   4.608324   3.023633   3.386974
    23  H    7.494461   4.787333   5.824108   4.741204   5.284894
    24  H    5.522626   2.891324   4.507543   2.577242   3.096091
    25  H    6.259676   3.768763   5.468355   3.824076   3.859139
    26  O    7.707206   5.056909   5.155528   4.707697   5.896410
    27  H    7.719587   5.237447   4.948411   4.913055   6.159841
    28  O    5.604367   3.071717   3.192885   3.004831   3.980534
    29  O    6.262421   5.302731   5.280625   6.079521   5.773525
    30  O    4.052748   2.918677   4.779386   3.641214   2.377276
    31  H    5.349337   4.627759   4.643449   5.474875   5.030724
    32  H    4.323798   3.615692   5.277734   4.443225   3.107121
    33  H    4.763294   3.538323   5.524377   4.085861   2.925386
    34  H    6.385109   5.055999   5.319493   5.784734   5.519559
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959889   0.000000
    13  O    2.164622   2.994208   0.000000
    14  Cu   4.042798   4.699673   2.043394   0.000000
    15  Cl   5.263928   6.130893   3.155211   2.302668   0.000000
    16  C    5.892367   6.377698   4.351429   2.988746   3.772267
    17  C    6.643189   7.191738   4.809536   2.967359   3.501930
    18  C    7.971944   8.433451   6.232054   4.341373   4.937610
    19  H    7.946859   8.294582   6.394060   4.568064   5.602370
    20  H    8.578498   9.077599   6.722601   4.725032   5.127471
    21  H    8.586527   9.055542   6.886247   5.106896   5.447324
    22  N    5.974173   6.519907   4.079944   2.049383   3.133247
    23  H    6.965471   7.618443   5.000447   3.256840   3.010031
    24  H    6.211668   6.633049   4.520706   2.592010   4.077395
    25  H    6.571785   7.176975   4.562542   2.549003   3.069224
    26  O    6.854871   7.289645   5.483680   4.283521   4.794299
    27  H    6.604410   6.983899   5.484803   4.616347   5.190841
    28  O    4.708759   5.180292   3.329540   2.390359   3.567139
    29  O    3.746790   4.670309   2.782039   3.983734   3.228420
    30  O    4.874176   5.457584   3.231041   2.425305   3.497223
    31  H    2.925431   3.874468   2.021913   3.551565   3.288620
    32  H    4.851869   5.505351   3.286798   2.942712   3.524941
    33  H    5.821208   6.382017   4.138296   3.024183   3.878816
    34  H    4.217377   5.153919   2.757039   3.446539   2.324539
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513706   0.000000
    18  C    2.541345   1.522140   0.000000
    19  H    2.821732   2.166101   1.086549   0.000000
    20  H    3.464613   2.141769   1.085076   1.763800   0.000000
    21  H    2.797278   2.156602   1.083185   1.761829   1.759372
    22  N    2.428465   1.472634   2.495851   2.795700   2.717401
    23  H    2.074901   1.087633   2.144711   3.055455   2.480155
    24  H    2.872373   2.045573   2.551063   2.460641   2.748194
    25  H    3.264518   2.031709   2.828216   3.300259   2.662168
    26  O    1.314163   2.363196   2.800111   3.072838   3.823658
    27  H    1.874796   3.205819   3.730466   3.880283   4.770673
    28  O    1.210008   2.405448   3.600887   3.720024   4.456564
    29  O    5.447028   5.981860   7.498193   7.973762   7.975699
    30  O    5.213781   4.697915   5.771433   5.927853   5.752848
    31  H    5.419925   5.928331   7.443543   7.818247   7.911652
    32  H    5.845980   5.380293   6.539783   6.778663   6.504646
    33  H    5.520898   4.755457   5.649149   5.823381   5.457196
    34  H    4.837082   5.219583   6.730898   7.282947   7.151778
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427024   0.000000
    23  H    2.465819   2.069725   0.000000
    24  H    3.591047   1.011477   2.888679   0.000000
    25  H    3.753523   1.009979   2.230518   1.611002   0.000000
    26  O    2.545369   3.601747   2.714471   3.962351   4.353100
    27  H    3.466736   4.296450   3.535901   4.636187   5.114561
    28  O    3.984562   2.704220   2.917663   3.111408   3.614552
    29  O    7.871123   5.717104   5.683777   6.485032   6.002639
    30  O    6.726566   3.308624   4.927081   3.489823   3.167143
    31  H    7.927911   5.462798   5.776161   6.132139   5.780610
    32  H    7.449879   4.071033   5.465208   4.375267   3.857305
    33  H    6.642649   3.330480   4.965142   3.428832   2.949679
    34  H    7.100013   4.997790   4.832108   5.836988   5.211546
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962452   0.000000
    28  O    2.219938   2.305442   0.000000
    29  O    6.252119   6.136294   4.651768   0.000000
    30  O    6.523426   6.965242   4.759719   5.216822   0.000000
    31  H    6.355253   6.259519   4.508316   0.956558   4.586852
    32  H    7.145175   7.546010   5.330616   4.920544   0.956950
    33  H    6.802374   7.349946   5.255658   5.996732   0.956790
    34  H    5.670988   5.677882   4.191854   0.961758   4.772618
                   31         32         33         34
    31  H    0.000000
    32  H    4.284615   0.000000
    33  H    5.435408   1.525564   0.000000
    34  H    1.490467   4.540128   5.464269   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.16D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.480647   -0.271717   -0.650215
      2          6           0       -2.065936   -1.701998   -0.382965
      3          6           0       -3.200584   -2.594125    0.107502
      4          1           0       -2.806970   -3.585909    0.299652
      5          1           0       -3.987055   -2.704070   -0.632760
      6          1           0       -3.635149   -2.206867    1.024065
      7          7           0       -0.930336   -1.654468    0.545141
      8          1           0       -1.699533   -2.073615   -1.338289
      9          1           0       -0.321307   -2.438775    0.367335
     10          1           0       -1.258209   -1.746259    1.498411
     11          8           0       -3.583062   -0.014679   -1.293613
     12          1           0       -4.079497   -0.795775   -1.548228
     13          8           0       -1.782764    0.668537   -0.304811
     14         29           0        0.017300    0.187525    0.534149
     15         17           0        0.726254    2.378251    0.553714
     16          6           0        2.286725   -0.529637   -1.273610
     17          6           0        2.906776   -0.322742    0.091686
     18          6           0        4.128748   -1.193865    0.346324
     19          1           0        3.874198   -2.249278    0.302757
     20          1           0        4.527462   -0.973949    1.331237
     21          1           0        4.899260   -0.993988   -0.388285
     22          7           0        1.862674   -0.486764    1.117161
     23          1           0        3.200642    0.724368    0.103867
     24          1           0        1.822794   -1.455418    1.405610
     25          1           0        2.138577    0.031600    1.938888
     26          8           0        3.176712   -0.658310   -2.231937
     27          1           0        2.733449   -0.734910   -3.082798
     28          8           0        1.093595   -0.532751   -1.474983
     29          8           0       -1.674035    3.205962   -1.440327
     30          8           0       -0.909878    0.228788    2.774851
     31          1           0       -2.176476    2.531694   -0.984346
     32          1           0       -1.457419    0.993906    2.949621
     33          1           0       -0.338341    0.139484    3.536964
     34          1           0       -0.825856    3.162007   -0.989063
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4786304      0.2856979      0.2561757
 Leave Link  202 at Wed May 26 16:00:35 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.7850144984 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2575
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.22D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.83%
 GePol: Cavity surface area                          =    339.708 Ang**2
 GePol: Cavity volume                                =    359.995 Ang**3
 Leave Link  301 at Wed May 26 16:00:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  2.01D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  8.37D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 16:00:36 2021, MaxMem=  4294967296 cpu:        20.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 16:00:36 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993034    0.111069   -0.007985   -0.038503 Ang=  13.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97796258617    
 Leave Link  401 at Wed May 26 16:00:40 2021, MaxMem=  4294967296 cpu:        54.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19891875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    154.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.14D-15 for   1545    628.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for    138.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.89D-12 for   1636   1579.
 E= -2900.31927756887    
 DIIS: error= 2.44D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.31927756887     IErMin= 1 ErrMin= 2.44D-02
 ErrMax= 2.44D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-01 BMatP= 8.32D-01
 IDIUse=3 WtCom= 7.56D-01 WtEn= 2.44D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.48D-02 MaxDP=7.16D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.44D-02    CP:  1.38D+00
 E= -2897.82636483127     Delta-E=        2.492912737604 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.63D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.31927756887     IErMin= 1 ErrMin= 2.44D-02
 ErrMax= 5.63D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D+01 BMatP= 8.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.962D+00 0.379D-01
 Coeff:      0.962D+00 0.379D-01
 Gap=    -0.430 Goal=   None    Shift=    0.000
 Gap=     0.468 Goal=   None    Shift=    0.000
 RMSDP=9.83D-02 MaxDP=1.90D+01 DE= 2.49D+00 OVMax= 5.63D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.88D-03    CP:  9.30D-01  7.38D-03
 E= -2900.38654839742     Delta-E=       -2.560183566155 Rises=F Damp=F
 DIIS: error= 5.46D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.38654839742     IErMin= 3 ErrMin= 5.46D-03
 ErrMax= 5.46D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-01 BMatP= 8.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-01 0.632D-01 0.923D+00
 Coeff:      0.135D-01 0.632D-01 0.923D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.59D-03 MaxDP=5.25D-01 DE=-2.56D+00 OVMax= 2.24D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.25D-03    CP:  8.94D-01  1.71D-02  8.69D-01
 E= -2900.40033357076     Delta-E=       -0.013785173335 Rises=F Damp=F
 DIIS: error= 2.58D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40033357076     IErMin= 4 ErrMin= 2.58D-03
 ErrMax= 2.58D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.79D-03 BMatP= 1.25D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-01 0.166D-01 0.194D+00 0.800D+00
 Coeff:     -0.106D-01 0.166D-01 0.194D+00 0.800D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.74D-04 MaxDP=1.07D-01 DE=-1.38D-02 OVMax= 1.36D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.26D-04    CP:  8.86D-01  1.63D-02  8.45D-01  1.06D+00
 E= -2900.40149611508     Delta-E=       -0.001162544319 Rises=F Damp=F
 DIIS: error= 1.96D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40149611508     IErMin= 5 ErrMin= 1.96D-03
 ErrMax= 1.96D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-03 BMatP= 6.79D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-02 0.393D-03-0.183D-02 0.384D+00 0.621D+00
 Coeff:     -0.290D-02 0.393D-03-0.183D-02 0.384D+00 0.621D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.58D-04 MaxDP=3.54D-02 DE=-1.16D-03 OVMax= 5.32D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.96D-04    CP:  8.89D-01  1.66D-02  8.43D-01  1.05D+00  9.50D-01
 E= -2900.40199135089     Delta-E=       -0.000495235810 Rises=F Damp=F
 DIIS: error= 2.03D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40199135089     IErMin= 6 ErrMin= 2.03D-04
 ErrMax= 2.03D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-04 BMatP= 2.70D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-02-0.562D-03 0.120D-01 0.591D-01 0.131D+00 0.800D+00
 Coeff:     -0.143D-02-0.562D-03 0.120D-01 0.591D-01 0.131D+00 0.800D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.81D-04 MaxDP=2.52D-02 DE=-4.95D-04 OVMax= 1.89D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.76D-05    CP:  8.90D-01  1.75D-02  8.48D-01  1.02D+00  8.97D-01
                    CP:  1.04D+00
 E= -2900.40203362162     Delta-E=       -0.000042270735 Rises=F Damp=F
 DIIS: error= 1.24D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40203362162     IErMin= 7 ErrMin= 1.24D-04
 ErrMax= 1.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.42D-05 BMatP= 1.59D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.494D-03-0.392D-03 0.104D-01-0.337D-01-0.560D-01 0.318D+00
 Coeff-Com:  0.763D+00
 Coeff:     -0.494D-03-0.392D-03 0.104D-01-0.337D-01-0.560D-01 0.318D+00
 Coeff:      0.763D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.91D-05 MaxDP=1.07D-02 DE=-4.23D-05 OVMax= 1.80D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.49D-05    CP:  8.91D-01  1.74D-02  8.52D-01  1.01D+00  8.57D-01
                    CP:  1.05D+00  1.09D+00
 E= -2900.40205045938     Delta-E=       -0.000016837761 Rises=F Damp=F
 DIIS: error= 9.48D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40205045938     IErMin= 8 ErrMin= 9.48D-05
 ErrMax= 9.48D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-05 BMatP= 4.42D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-04-0.492D-04 0.345D-02-0.247D-01-0.533D-01-0.549D-01
 Coeff-Com:  0.326D+00 0.804D+00
 Coeff:      0.416D-04-0.492D-04 0.345D-02-0.247D-01-0.533D-01-0.549D-01
 Coeff:      0.326D+00 0.804D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.58D-05 MaxDP=1.97D-03 DE=-1.68D-05 OVMax= 1.75D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  8.91D-01  1.74D-02  8.53D-01  1.01D+00  8.48D-01
                    CP:  1.05D+00  1.18D+00  1.23D+00
 E= -2900.40205857271     Delta-E=       -0.000008113324 Rises=F Damp=F
 DIIS: error= 8.35D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40205857271     IErMin= 9 ErrMin= 8.35D-05
 ErrMax= 8.35D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.28D-06 BMatP= 1.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.639D-04 0.368D-04-0.133D-02 0.368D-02 0.316D-02-0.806D-01
 Coeff-Com: -0.855D-01 0.182D+00 0.978D+00
 Coeff:      0.639D-04 0.368D-04-0.133D-02 0.368D-02 0.316D-02-0.806D-01
 Coeff:     -0.855D-01 0.182D+00 0.978D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=9.31D-04 DE=-8.11D-06 OVMax= 1.73D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.58D-06    CP:  8.91D-01  1.74D-02  8.54D-01  1.01D+00  8.44D-01
                    CP:  1.05D+00  1.24D+00  1.39D+00  1.36D+00
 E= -2900.40206397628     Delta-E=       -0.000005403573 Rises=F Damp=F
 DIIS: error= 7.35D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40206397628     IErMin=10 ErrMin= 7.35D-05
 ErrMax= 7.35D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-06 BMatP= 3.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-04 0.102D-04 0.495D-03 0.531D-02 0.143D-01 0.525D-01
 Coeff-Com: -0.104D+00-0.442D+00-0.376D+00 0.185D+01
 Coeff:     -0.139D-04 0.102D-04 0.495D-03 0.531D-02 0.143D-01 0.525D-01
 Coeff:     -0.104D+00-0.442D+00-0.376D+00 0.185D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.18D-05 MaxDP=1.82D-03 DE=-5.40D-06 OVMax= 3.06D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.53D-06    CP:  8.91D-01  1.73D-02  8.54D-01  1.00D+00  8.35D-01
                    CP:  1.03D+00  1.28D+00  1.61D+00  2.13D+00  2.11D+00
 E= -2900.40207123073     Delta-E=       -0.000007254447 Rises=F Damp=F
 DIIS: error= 5.52D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40207123073     IErMin=11 ErrMin= 5.52D-05
 ErrMax= 5.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-06 BMatP= 2.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-04-0.241D-04 0.199D-04-0.994D-03 0.252D-02 0.727D-01
 Coeff-Com:  0.505D-01-0.177D+00-0.823D+00 0.360D+00 0.152D+01
 Coeff:     -0.440D-04-0.241D-04 0.199D-04-0.994D-03 0.252D-02 0.727D-01
 Coeff:      0.505D-01-0.177D+00-0.823D+00 0.360D+00 0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.96D-05 MaxDP=2.05D-03 DE=-7.25D-06 OVMax= 3.33D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.34D-06    CP:  8.91D-01  1.73D-02  8.54D-01  1.00D+00  8.32D-01
                    CP:  1.02D+00  1.28D+00  1.73D+00  2.75D+00  3.00D+00
                    CP:  2.01D+00
 E= -2900.40207650489     Delta-E=       -0.000005274163 Rises=F Damp=F
 DIIS: error= 3.31D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40207650489     IErMin=12 ErrMin= 3.31D-05
 ErrMax= 3.31D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.26D-07 BMatP= 1.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-05-0.705D-05-0.987D-03-0.408D-02-0.756D-02 0.567D-02
 Coeff-Com:  0.102D+00 0.214D+00-0.248D+00-0.977D+00 0.761D+00 0.116D+01
 Coeff:     -0.656D-05-0.705D-05-0.987D-03-0.408D-02-0.756D-02 0.567D-02
 Coeff:      0.102D+00 0.214D+00-0.248D+00-0.977D+00 0.761D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.85D-05 MaxDP=2.13D-03 DE=-5.27D-06 OVMax= 2.76D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.57D-06    CP:  8.91D-01  1.72D-02  8.54D-01  1.01D+00  8.34D-01
                    CP:  1.01D+00  1.28D+00  1.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.29D+00
 E= -2900.40207879638     Delta-E=       -0.000002291494 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40207879638     IErMin=13 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-07 BMatP= 6.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-04 0.873D-05-0.704D-03-0.162D-02-0.402D-02-0.219D-01
 Coeff-Com:  0.329D-01 0.163D+00 0.164D+00-0.573D+00-0.235D+00 0.573D+00
 Coeff-Com:  0.902D+00
 Coeff:      0.191D-04 0.873D-05-0.704D-03-0.162D-02-0.402D-02-0.219D-01
 Coeff:      0.329D-01 0.163D+00 0.164D+00-0.573D+00-0.235D+00 0.573D+00
 Coeff:      0.902D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.15D-06 MaxDP=8.32D-04 DE=-2.29D-06 OVMax= 1.30D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.18D-06    CP:  8.91D-01  1.72D-02  8.54D-01  1.01D+00  8.34D-01
                    CP:  1.01D+00  1.29D+00  1.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.98D+00  1.61D+00
 E= -2900.40207918479     Delta-E=       -0.000000388409 Rises=F Damp=F
 DIIS: error= 6.26D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40207918479     IErMin=14 ErrMin= 6.26D-06
 ErrMax= 6.26D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-08 BMatP= 1.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.990D-05 0.159D-05-0.120D-03 0.171D-03 0.320D-03-0.640D-02
 Coeff-Com: -0.651D-02 0.708D-02 0.785D-01 0.982D-02-0.183D+00-0.315D-01
 Coeff-Com:  0.233D+00 0.899D+00
 Coeff:      0.990D-05 0.159D-05-0.120D-03 0.171D-03 0.320D-03-0.640D-02
 Coeff:     -0.651D-02 0.708D-02 0.785D-01 0.982D-02-0.183D+00-0.315D-01
 Coeff:      0.233D+00 0.899D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.77D-06 MaxDP=4.84D-04 DE=-3.88D-07 OVMax= 2.36D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  8.91D-01  1.72D-02  8.54D-01  1.01D+00  8.35D-01
                    CP:  1.01D+00  1.29D+00  1.79D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.74D+00  1.20D+00
 E= -2900.40207921092     Delta-E=       -0.000000026123 Rises=F Damp=F
 DIIS: error= 4.53D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40207921092     IErMin=15 ErrMin= 4.53D-06
 ErrMax= 4.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.99D-09 BMatP= 2.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-06-0.782D-06 0.167D-03 0.341D-03 0.854D-03 0.292D-02
 Coeff-Com: -0.978D-02-0.371D-01-0.148D-01 0.139D+00-0.873D-03-0.145D+00
 Coeff-Com: -0.139D+00 0.301D+00 0.902D+00
 Coeff:     -0.306D-06-0.782D-06 0.167D-03 0.341D-03 0.854D-03 0.292D-02
 Coeff:     -0.978D-02-0.371D-01-0.148D-01 0.139D+00-0.873D-03-0.145D+00
 Coeff:     -0.139D+00 0.301D+00 0.902D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=1.86D-04 DE=-2.61D-08 OVMax= 6.23D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.42D-07    CP:  8.91D-01  1.72D-02  8.54D-01  1.01D+00  8.35D-01
                    CP:  1.01D+00  1.29D+00  1.79D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00  1.26D+00  1.36D+00
 E= -2900.40207921863     Delta-E=       -0.000000007714 Rises=F Damp=F
 DIIS: error= 3.56D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40207921863     IErMin=16 ErrMin= 3.56D-06
 ErrMax= 3.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-09 BMatP= 6.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-05-0.461D-06 0.831D-04 0.432D-04 0.613D-04 0.182D-02
 Coeff-Com: -0.920D-03-0.898D-02-0.179D-01 0.249D-01 0.382D-01-0.240D-01
 Coeff-Com: -0.746D-01-0.123D+00 0.169D+00 0.101D+01
 Coeff:     -0.287D-05-0.461D-06 0.831D-04 0.432D-04 0.613D-04 0.182D-02
 Coeff:     -0.920D-03-0.898D-02-0.179D-01 0.249D-01 0.382D-01-0.240D-01
 Coeff:     -0.746D-01-0.123D+00 0.169D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.00D-07 MaxDP=1.29D-04 DE=-7.71D-09 OVMax= 5.23D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.71D-07    CP:  8.91D-01  1.72D-02  8.54D-01  1.01D+00  8.35D-01
                    CP:  1.01D+00  1.29D+00  1.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00  1.28D+00  1.48D+00
                    CP:  1.33D+00
 E= -2900.40207922313     Delta-E=       -0.000000004505 Rises=F Damp=F
 DIIS: error= 3.01D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40207922313     IErMin=17 ErrMin= 3.01D-06
 ErrMax= 3.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-09 BMatP= 2.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-06-0.425D-07-0.668D-04-0.139D-03-0.374D-03-0.106D-02
 Coeff-Com:  0.428D-02 0.159D-01 0.433D-02-0.593D-01 0.495D-02 0.613D-01
 Coeff-Com:  0.552D-01-0.154D+00-0.397D+00 0.137D+00 0.133D+01
 Coeff:     -0.463D-06-0.425D-07-0.668D-04-0.139D-03-0.374D-03-0.106D-02
 Coeff:      0.428D-02 0.159D-01 0.433D-02-0.593D-01 0.495D-02 0.613D-01
 Coeff:      0.552D-01-0.154D+00-0.397D+00 0.137D+00 0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.40D-07 MaxDP=5.00D-05 DE=-4.50D-09 OVMax= 6.91D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  8.91D-01  1.72D-02  8.54D-01  1.01D+00  8.35D-01
                    CP:  1.01D+00  1.29D+00  1.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.80D+00  1.30D+00  1.54D+00
                    CP:  1.64D+00  1.55D+00
 E= -2900.40207922775     Delta-E=       -0.000000004619 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40207922775     IErMin=18 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-09 BMatP= 1.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-05 0.577D-06-0.757D-04-0.569D-05 0.697D-05-0.140D-02
 Coeff-Com:  0.786D-03 0.743D-02 0.136D-01-0.200D-01-0.285D-01 0.179D-01
 Coeff-Com:  0.548D-01 0.879D-01-0.116D+00-0.764D+00 0.397D-02 0.174D+01
 Coeff:      0.208D-05 0.577D-06-0.757D-04-0.569D-05 0.697D-05-0.140D-02
 Coeff:      0.786D-03 0.743D-02 0.136D-01-0.200D-01-0.285D-01 0.179D-01
 Coeff:      0.548D-01 0.879D-01-0.116D+00-0.764D+00 0.397D-02 0.174D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.83D-07 MaxDP=7.08D-05 DE=-4.62D-09 OVMax= 9.94D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  8.91D-01  1.72D-02  8.54D-01  1.01D+00  8.35D-01
                    CP:  1.01D+00  1.29D+00  1.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00  1.31D+00  1.60D+00
                    CP:  2.01D+00  2.47D+00  2.08D+00
 E= -2900.40207923258     Delta-E=       -0.000000004829 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40207923258     IErMin=19 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.72D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.831D-07 0.927D-09 0.570D-04 0.575D-04 0.186D-03 0.888D-03
 Coeff-Com: -0.261D-02-0.110D-01-0.541D-02 0.385D-01 0.324D-02-0.389D-01
 Coeff-Com: -0.427D-01 0.767D-01 0.263D+00 0.356D-01-0.822D+00-0.247D+00
 Coeff-Com:  0.175D+01
 Coeff:      0.831D-07 0.927D-09 0.570D-04 0.575D-04 0.186D-03 0.888D-03
 Coeff:     -0.261D-02-0.110D-01-0.541D-02 0.385D-01 0.324D-02-0.389D-01
 Coeff:     -0.427D-01 0.767D-01 0.263D+00 0.356D-01-0.822D+00-0.247D+00
 Coeff:      0.175D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.58D-07 MaxDP=7.62D-05 DE=-4.83D-09 OVMax= 9.18D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  8.91D-01  1.72D-02  8.54D-01  1.01D+00  8.35D-01
                    CP:  1.01D+00  1.29D+00  1.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00  1.32D+00  1.64D+00
                    CP:  2.31D+00  3.00D+00  2.93D+00  1.92D+00
 E= -2900.40207923508     Delta-E=       -0.000000002502 Rises=F Damp=F
 DIIS: error= 7.71D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40207923508     IErMin=20 ErrMin= 7.71D-07
 ErrMax= 7.71D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-10 BMatP= 4.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.855D-06-0.354D-06 0.549D-04 0.155D-04 0.414D-04 0.999D-03
 Coeff-Com: -0.116D-02-0.703D-02-0.927D-02 0.219D-01 0.156D-01-0.201D-01
 Coeff-Com: -0.392D-01-0.252D-01 0.130D+00 0.413D+00-0.230D+00-0.999D+00
 Coeff-Com:  0.537D+00 0.121D+01
 Coeff:     -0.855D-06-0.354D-06 0.549D-04 0.155D-04 0.414D-04 0.999D-03
 Coeff:     -0.116D-02-0.703D-02-0.927D-02 0.219D-01 0.156D-01-0.201D-01
 Coeff:     -0.392D-01-0.252D-01 0.130D+00 0.413D+00-0.230D+00-0.999D+00
 Coeff:      0.537D+00 0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=4.13D-05 DE=-2.50D-09 OVMax= 5.83D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40207923608     Delta-E=       -0.000000000997 Rises=F Damp=F
 DIIS: error= 2.76D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40207923608     IErMin=20 ErrMin= 2.76D-07
 ErrMax= 2.76D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.67D-11 BMatP= 1.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.394D-06-0.601D-05-0.148D-04-0.633D-04-0.622D-04 0.779D-03
 Coeff-Com:  0.251D-02-0.530D-03-0.892D-02 0.256D-02 0.970D-02 0.660D-02
 Coeff-Com: -0.386D-01-0.725D-01 0.109D+00 0.272D+00-0.207D+00-0.530D+00
 Coeff-Com:  0.356D+00 0.110D+01
 Coeff:     -0.394D-06-0.601D-05-0.148D-04-0.633D-04-0.622D-04 0.779D-03
 Coeff:      0.251D-02-0.530D-03-0.892D-02 0.256D-02 0.970D-02 0.660D-02
 Coeff:     -0.386D-01-0.725D-01 0.109D+00 0.272D+00-0.207D+00-0.530D+00
 Coeff:      0.356D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=1.88D-05 DE=-9.97D-10 OVMax= 2.68D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.41D-07    CP:  1.00D+00
 E= -2900.40207923622     Delta-E=       -0.000000000135 Rises=F Damp=F
 DIIS: error= 8.82D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40207923622     IErMin=20 ErrMin= 8.82D-08
 ErrMax= 8.82D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-11 BMatP= 5.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04-0.468D-05-0.144D-04-0.212D-03 0.422D-03 0.195D-02
 Coeff-Com:  0.185D-02-0.651D-02-0.284D-02 0.640D-02 0.984D-02-0.181D-02
 Coeff-Com: -0.449D-01-0.765D-01 0.114D+00 0.203D+00-0.254D+00-0.235D+00
 Coeff-Com:  0.249D+00 0.104D+01
 Coeff:     -0.149D-04-0.468D-05-0.144D-04-0.212D-03 0.422D-03 0.195D-02
 Coeff:      0.185D-02-0.651D-02-0.284D-02 0.640D-02 0.984D-02-0.181D-02
 Coeff:     -0.449D-01-0.765D-01 0.114D+00 0.203D+00-0.254D+00-0.235D+00
 Coeff:      0.249D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.63D-08 MaxDP=1.92D-05 DE=-1.35D-10 OVMax= 8.40D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.05D-08    CP:  1.00D+00  1.33D+00
 E= -2900.40207923625     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 4.60D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40207923625     IErMin=20 ErrMin= 4.60D-08
 ErrMax= 4.60D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-12 BMatP= 1.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.395D-05 0.155D-04 0.824D-05-0.145D-03-0.435D-03 0.140D-03
 Coeff-Com:  0.166D-02-0.604D-03-0.185D-02-0.121D-02 0.817D-02 0.144D-01
 Coeff-Com: -0.284D-01-0.532D-01 0.580D-01 0.994D-01-0.894D-01-0.228D+00
 Coeff-Com:  0.342D-01 0.119D+01
 Coeff:      0.395D-05 0.155D-04 0.824D-05-0.145D-03-0.435D-03 0.140D-03
 Coeff:      0.166D-02-0.604D-03-0.185D-02-0.121D-02 0.817D-02 0.144D-01
 Coeff:     -0.284D-01-0.532D-01 0.580D-01 0.994D-01-0.894D-01-0.228D+00
 Coeff:      0.342D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=1.54D-06 DE=-3.27D-11 OVMax= 2.27D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  1.00D+00  1.40D+00  1.09D+00
 E= -2900.40207923634     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 3.26D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40207923634     IErMin=20 ErrMin= 3.26D-08
 ErrMax= 3.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-12 BMatP= 3.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-05-0.203D-05-0.553D-04-0.124D-03 0.126D-04 0.450D-03
 Coeff-Com: -0.109D-03-0.489D-03-0.266D-03 0.251D-02 0.553D-02-0.632D-02
 Coeff-Com: -0.239D-01 0.660D-02 0.563D-01-0.628D-02-0.112D+00-0.140D+00
 Coeff-Com:  0.402D+00 0.815D+00
 Coeff:      0.250D-05-0.203D-05-0.553D-04-0.124D-03 0.126D-04 0.450D-03
 Coeff:     -0.109D-03-0.489D-03-0.266D-03 0.251D-02 0.553D-02-0.632D-02
 Coeff:     -0.239D-01 0.660D-02 0.563D-01-0.628D-02-0.112D+00-0.140D+00
 Coeff:      0.402D+00 0.815D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.62D-08 MaxDP=2.67D-06 DE=-9.19D-11 OVMax= 6.31D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.39D+00  1.02D+00  1.21D+00
 E= -2900.40207923638     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 2.90D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40207923638     IErMin=20 ErrMin= 2.90D-08
 ErrMax= 2.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.80D-13 BMatP= 1.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-05 0.840D-05 0.403D-04-0.417D-04-0.162D-03 0.100D-03
 Coeff-Com:  0.214D-03 0.233D-03-0.157D-02-0.301D-02 0.685D-02 0.121D-01
 Coeff-Com: -0.151D-01-0.256D-01 0.270D-01 0.627D-01-0.217D-01-0.372D+00
 Coeff-Com:  0.670D-01 0.126D+01
 Coeff:      0.253D-05 0.840D-05 0.403D-04-0.417D-04-0.162D-03 0.100D-03
 Coeff:      0.214D-03 0.233D-03-0.157D-02-0.301D-02 0.685D-02 0.121D-01
 Coeff:     -0.151D-01-0.256D-01 0.270D-01 0.627D-01-0.217D-01-0.372D+00
 Coeff:      0.670D-01 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.71D-06 DE=-4.18D-11 OVMax= 8.47D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.29D-09    CP:  1.00D+00  1.36D+00  1.07D+00  1.49D+00  1.52D+00
 E= -2900.40207923616     Delta-E=        0.000000000222 Rises=F Damp=F
 DIIS: error= 2.48D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40207923638     IErMin=20 ErrMin= 2.48D-08
 ErrMax= 2.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.33D-13 BMatP= 7.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-04 0.897D-04 0.524D-05-0.308D-03 0.639D-04 0.305D-03
 Coeff-Com:  0.194D-03-0.190D-02-0.412D-02 0.574D-02 0.172D-01-0.659D-02
 Coeff-Com: -0.406D-01 0.665D-02 0.823D-01 0.934D-01-0.303D+00-0.530D+00
 Coeff-Com:  0.495D-01 0.163D+01
 Coeff:      0.379D-04 0.897D-04 0.524D-05-0.308D-03 0.639D-04 0.305D-03
 Coeff:      0.194D-03-0.190D-02-0.412D-02 0.574D-02 0.172D-01-0.659D-02
 Coeff:     -0.406D-01 0.665D-02 0.823D-01 0.934D-01-0.303D+00-0.530D+00
 Coeff:      0.495D-01 0.163D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=1.30D-06 DE= 2.22D-10 OVMax= 1.26D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.17D-09    CP:  1.00D+00  1.32D+00  1.12D+00  1.85D+00  2.33D+00
                    CP:  2.26D+00
 E= -2900.40207923630     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40207923638     IErMin=20 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-13 BMatP= 5.33D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.549D-04-0.765D-06 0.194D-03-0.114D-03-0.197D-03-0.138D-03
 Coeff-Com:  0.207D-02 0.282D-02-0.102D-01-0.137D-01 0.235D-01 0.268D-01
 Coeff-Com: -0.381D-01-0.679D-01 0.418D-01 0.421D+00-0.125D+00-0.147D+01
 Coeff-Com:  0.104D+00 0.211D+01
 Coeff:     -0.549D-04-0.765D-06 0.194D-03-0.114D-03-0.197D-03-0.138D-03
 Coeff:      0.207D-02 0.282D-02-0.102D-01-0.137D-01 0.235D-01 0.268D-01
 Coeff:     -0.381D-01-0.679D-01 0.418D-01 0.421D+00-0.125D+00-0.147D+01
 Coeff:      0.104D+00 0.211D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.76D-08 MaxDP=2.49D-06 DE=-1.43D-10 OVMax= 2.13D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.00D+00  1.25D+00  1.10D+00  2.46D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00
 E= -2900.40207923617     Delta-E=        0.000000000132 Rises=F Damp=F
 DIIS: error= 7.93D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40207923638     IErMin=20 ErrMin= 7.93D-09
 ErrMax= 7.93D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.08D-14 BMatP= 2.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-04 0.235D-04-0.160D-04-0.161D-04 0.182D-04 0.502D-03
 Coeff-Com:  0.846D-03-0.223D-02-0.455D-02 0.357D-02 0.122D-01-0.623D-02
 Coeff-Com: -0.258D-01-0.160D-01 0.113D+00 0.126D+00-0.166D+00-0.447D+00
 Coeff-Com:  0.216D+00 0.119D+01
 Coeff:     -0.204D-04 0.235D-04-0.160D-04-0.161D-04 0.182D-04 0.502D-03
 Coeff:      0.846D-03-0.223D-02-0.455D-02 0.357D-02 0.122D-01-0.623D-02
 Coeff:     -0.258D-01-0.160D-01 0.113D+00 0.126D+00-0.166D+00-0.447D+00
 Coeff:      0.216D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.53D-09 MaxDP=7.09D-07 DE= 1.32D-10 OVMax= 8.21D-07

 Error on total polarization charges =  0.01425
 SCF Done:  E(UBHandHLYP) =  -2900.40207924     A.U. after   28 cycles
            NFock= 28  Conv=0.95D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890761059626D+03 PE=-1.080209619559D+04 EE= 3.043148042231D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 16:07:03 2021, MaxMem=  4294967296 cpu:      6089.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.13526462D+03


 **** Warning!!: The largest beta MO coefficient is  0.13639358D+03

 Leave Link  801 at Wed May 26 16:07:03 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 16:07:05 2021, MaxMem=  4294967296 cpu:        19.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 16:07:05 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 16:14:24 2021, MaxMem=  4294967296 cpu:      6996.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 2.01D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.13D+01 4.12D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.42D-01 9.98D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.83D-03 4.67D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.85D-05 6.14D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.50D-07 2.56D-05.
     97 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.39D-09 2.77D-06.
     35 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 2.06D-11 2.81D-07.
      4 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.41D-13 1.49D-08.
      2 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 3.10D-15 2.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.20D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.03 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 16:47:44 2021, MaxMem=  4294967296 cpu:     31950.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Wed May 26 16:47:57 2021, MaxMem=  4294967296 cpu:       200.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 16:47:57 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 16:53:20 2021, MaxMem=  4294967296 cpu:      5166.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.22156793D-01-7.15241396D+00 2.37141250D+00
 Polarizability= 1.90772869D+02 7.37852972D+00 1.73941363D+02
                 8.27538859D+00 2.06939306D+00 1.60375009D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001250361    0.000667388   -0.001229488
      2        6           0.000366047   -0.000062565   -0.000125118
      3        6          -0.000420073    0.000083733   -0.000135252
      4        1           0.000078783   -0.000044224    0.000018761
      5        1           0.000218055    0.000196089    0.000054041
      6        1          -0.000264780   -0.000055111   -0.000005861
      7        7           0.000190805   -0.000124196    0.000119208
      8        1           0.000041786   -0.000032024    0.000036685
      9        1           0.000005300    0.000389583   -0.000107926
     10        1           0.000199711   -0.000138958    0.000127290
     11        8           0.000170168   -0.000660396    0.000201780
     12        1           0.000044329   -0.000380062    0.000165740
     13        8          -0.001364157   -0.003730761    0.002327123
     14       29           0.000465108   -0.000304571    0.000275313
     15       17           0.000660272   -0.001153794    0.000076650
     16        6           0.000098203   -0.000097706   -0.000047282
     17        6           0.000062379    0.000187248    0.000062685
     18        6           0.000079054   -0.000069018    0.000021175
     19        1           0.000103347   -0.000140097   -0.000025827
     20        1           0.000002915    0.000008787   -0.000108318
     21        1          -0.000018473   -0.000028354   -0.000031266
     22        7          -0.000199933    0.000010182    0.000204885
     23        1          -0.000068078    0.000041743    0.000095453
     24        1          -0.000074510   -0.000025860   -0.000149533
     25        1           0.000054770   -0.000007016    0.000014277
     26        8          -0.000115008    0.000023565   -0.000006599
     27        1          -0.000010744    0.000110874    0.000012922
     28        8          -0.000091201    0.000038362    0.000103391
     29        8           0.001302567    0.003613868    0.002360218
     30        8           0.000008084    0.000177130   -0.000147058
     31        1           0.000105039    0.000113120   -0.002909636
     32        1           0.000089782   -0.000057863   -0.000144138
     33        1          -0.000292668    0.000015344    0.000205686
     34        1          -0.000176518    0.001435562   -0.001309981
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003730761 RMS     0.000776642
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 16:53:20 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.025613159 RMS     0.002094952
 Search for a local minimum.
 Step number   8 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20950D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.02D-03 DEPred=-1.24D-03 R=-8.24D-01
 Trust test=-8.24D-01 RLast= 7.68D-01 DXMaxT set to 2.12D-01
 ITU= -1  0 -1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.58845.
 Iteration  1 RMS(Cart)=  0.10418166 RMS(Int)=  0.00841159
 Iteration  2 RMS(Cart)=  0.01871934 RMS(Int)=  0.00029373
 Iteration  3 RMS(Cart)=  0.00055256 RMS(Int)=  0.00001435
 Iteration  4 RMS(Cart)=  0.00000082 RMS(Int)=  0.00001434
 ITry= 1 IFail=0 DXMaxC= 9.83D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85912  -0.00129   0.00233   0.00000   0.00231   2.86143
    R2        2.46053  -0.00091   0.00117   0.00000   0.00117   2.46170
    R3        2.30703   0.00077  -0.00112   0.00000  -0.00113   2.30590
    R4        2.88075   0.00032   0.00022   0.00000   0.00022   2.88097
    R5        2.77296  -0.00047   0.00005   0.00000   0.00005   2.77302
    R6        2.05711  -0.00002   0.00018   0.00000   0.00018   2.05729
    R7        2.04884   0.00004   0.00010   0.00000   0.00010   2.04894
    R8        2.05156  -0.00013  -0.00027   0.00000  -0.00027   2.05129
    R9        2.05181   0.00010   0.00047   0.00000   0.00047   2.05228
   R10        1.90635  -0.00029  -0.00011   0.00000  -0.00011   1.90623
   R11        1.91288  -0.00011   0.00010   0.00000   0.00010   1.91298
   R12        3.91455   0.00060  -0.00184   0.00000  -0.00182   3.91273
   R13        4.49240  -0.00009   0.00521   0.00000   0.00520   4.49761
   R14        1.81393   0.00008  -0.00033   0.00000  -0.00033   1.81360
   R15        3.86146  -0.00051  -0.00780   0.00000  -0.00779   3.85366
   R16        4.35141   0.00359  -0.00260   0.00000  -0.00260   4.34881
   R17        3.87277  -0.00012   0.00034   0.00000   0.00034   3.87311
   R18        4.58316   0.00011  -0.00483   0.00000  -0.00483   4.57833
   R19        4.39274   0.00406   0.00311   0.00000   0.00311   4.39585
   R20        2.86049   0.00001   0.00019   0.00000   0.00019   2.86068
   R21        2.48341  -0.00011   0.00018   0.00000   0.00018   2.48359
   R22        2.28658   0.00008  -0.00009   0.00000  -0.00009   2.28649
   R23        2.87643   0.00029   0.00049   0.00000   0.00049   2.87691
   R24        2.78287   0.00000   0.00026   0.00000   0.00026   2.78314
   R25        2.05533   0.00002  -0.00011   0.00000  -0.00011   2.05522
   R26        2.05328   0.00008   0.00006   0.00000   0.00006   2.05334
   R27        2.05050  -0.00011  -0.00012   0.00000  -0.00012   2.05037
   R28        2.04692   0.00000   0.00001   0.00000   0.00001   2.04693
   R29        1.91141   0.00005  -0.00023   0.00000  -0.00023   1.91118
   R30        1.90858   0.00003  -0.00001   0.00000  -0.00001   1.90857
   R31        1.81877   0.00003  -0.00001   0.00000  -0.00001   1.81877
   R32        1.80763  -0.00078  -0.00197   0.00000  -0.00197   1.80566
   R33        1.81746   0.00080   0.00034   0.00000   0.00034   1.81780
   R34        1.80837  -0.00013  -0.00003   0.00000  -0.00003   1.80835
   R35        1.80807   0.00002   0.00002   0.00000   0.00002   1.80809
    A1        2.10131  -0.00078  -0.00268   0.00000  -0.00269   2.09862
    A2        2.11930  -0.00064  -0.00067   0.00000  -0.00066   2.11865
    A3        2.06208   0.00142   0.00342   0.00000   0.00342   2.06550
    A4        1.98892  -0.00045  -0.00049   0.00000  -0.00050   1.98842
    A5        1.86840  -0.00041  -0.00126   0.00000  -0.00124   1.86716
    A6        1.83378   0.00043   0.00202   0.00000   0.00202   1.83580
    A7        1.97303   0.00062  -0.00239   0.00000  -0.00239   1.97064
    A8        1.91039  -0.00020   0.00277   0.00000   0.00278   1.91317
    A9        1.88141   0.00000  -0.00042   0.00000  -0.00043   1.88098
   A10        1.89879  -0.00007   0.00080   0.00000   0.00080   1.89959
   A11        1.95960  -0.00037   0.00151   0.00000   0.00151   1.96111
   A12        1.93989   0.00041  -0.00139   0.00000  -0.00139   1.93850
   A13        1.86629   0.00021   0.00013   0.00000   0.00013   1.86642
   A14        1.89860  -0.00009  -0.00006   0.00000  -0.00006   1.89854
   A15        1.89841  -0.00009  -0.00097   0.00000  -0.00097   1.89743
   A16        1.90768  -0.00020   0.00090   0.00000   0.00089   1.90857
   A17        1.91987  -0.00078   0.00020   0.00000   0.00019   1.92006
   A18        1.96003   0.00092  -0.00394   0.00000  -0.00392   1.95610
   A19        1.86610   0.00041  -0.00124   0.00000  -0.00123   1.86487
   A20        1.99788  -0.00047   0.00345   0.00000   0.00344   2.00132
   A21        1.80679   0.00007   0.00064   0.00000   0.00065   1.80744
   A22        1.96368  -0.00004  -0.00114   0.00000  -0.00110   1.96258
   A23        1.99140  -0.00070  -0.00183   0.00000  -0.00183   1.98957
   A24        2.02466   0.00113  -0.00120   0.00000  -0.00115   2.02351
   A25        1.37811  -0.00119   0.00100   0.00000   0.00102   1.37913
   A26        1.68892  -0.00043   0.00160   0.00000   0.00161   1.69053
   A27        1.40538  -0.00020   0.00245   0.00000   0.00247   1.40785
   A28        1.62157   0.00373  -0.00598   0.00000  -0.00600   1.61558
   A29        1.60935  -0.00122  -0.00150   0.00000  -0.00150   1.60785
   A30        1.60418  -0.00214   0.00306   0.00000   0.00307   1.60725
   A31        1.66460  -0.00003   0.00207   0.00000   0.00209   1.66669
   A32        1.65791   0.00020   0.00904   0.00000   0.00904   1.66696
   A33        1.68058   0.02561  -0.03803   0.00000  -0.03804   1.64254
   A34        1.97546   0.00034  -0.00081   0.00000  -0.00081   1.97465
   A35        2.15840  -0.00031   0.00121   0.00000   0.00121   2.15961
   A36        2.14858  -0.00004  -0.00039   0.00000  -0.00039   2.14819
   A37        1.98396   0.00014  -0.00234   0.00000  -0.00234   1.98162
   A38        1.89909  -0.00057   0.00125   0.00000   0.00125   1.90035
   A39        1.82592   0.00009   0.00077   0.00000   0.00077   1.82670
   A40        1.97029   0.00049   0.00025   0.00000   0.00025   1.97054
   A41        1.90943  -0.00010   0.00023   0.00000   0.00023   1.90966
   A42        1.86606  -0.00009  -0.00001   0.00000  -0.00001   1.86605
   A43        1.94026   0.00022  -0.00017   0.00000  -0.00017   1.94009
   A44        1.90800   0.00001   0.00030   0.00000   0.00030   1.90830
   A45        1.93051  -0.00003  -0.00024   0.00000  -0.00024   1.93027
   A46        1.89584  -0.00008   0.00032   0.00000   0.00032   1.89615
   A47        1.89515  -0.00011  -0.00027   0.00000  -0.00027   1.89488
   A48        1.89316  -0.00001   0.00007   0.00000   0.00007   1.89323
   A49        1.98633  -0.00104  -0.00034   0.00000  -0.00034   1.98599
   A50        1.93983   0.00018  -0.00243   0.00000  -0.00243   1.93740
   A51        1.88449   0.00046   0.00273   0.00000   0.00273   1.88722
   A52        1.91049   0.00042   0.00035   0.00000   0.00035   1.91084
   A53        1.89200   0.00015   0.00012   0.00000   0.00012   1.89212
   A54        1.84446  -0.00009  -0.00033   0.00000  -0.00033   1.84413
   A55        1.91832  -0.00007  -0.00025   0.00000  -0.00025   1.91807
   A56        1.77966   0.00281   0.03036   0.00000   0.03036   1.81001
   A57        1.09934   0.00015  -0.00019   0.00000  -0.00018   1.09916
   A58        2.31649   0.00036  -0.00980   0.00000  -0.00979   2.30670
   A59        2.02380  -0.00039   0.01024   0.00000   0.01023   2.03402
   A60        1.98348  -0.00007  -0.00194   0.00000  -0.00194   1.98155
   A61        2.10128   0.00018   0.00003   0.00000   0.00003   2.10131
   A62        1.84517  -0.00006   0.00015   0.00000   0.00015   1.84532
   A63        2.99969   0.00254  -0.00498   0.00000  -0.00498   2.99471
   A64        3.06703  -0.00162   0.00261   0.00000   0.00263   3.06966
   A65        2.76578   0.00968   0.22538   0.00000   0.22538   2.99116
   A66        3.06123   0.00003   0.00463   0.00000   0.00466   3.06589
   A67        3.00007   0.00076  -0.00699   0.00000  -0.00699   2.99308
   A68        2.96508   0.00197   0.10050   0.00000   0.10050   3.06558
    D1       -0.77863   0.00037  -0.00382   0.00000  -0.00382  -0.78245
    D2       -2.97352   0.00019   0.00057   0.00000   0.00057  -2.97294
    D3        1.31242   0.00017   0.00068   0.00000   0.00068   1.31309
    D4        2.39705   0.00018  -0.00628   0.00000  -0.00628   2.39078
    D5        0.20217   0.00000  -0.00188   0.00000  -0.00189   0.20029
    D6       -1.79508  -0.00002  -0.00178   0.00000  -0.00179  -1.79687
    D7        0.01793   0.00004   0.00413   0.00000   0.00413   0.02206
    D8        3.12653   0.00018   0.00644   0.00000   0.00644   3.13297
    D9        0.06841   0.00036   0.01405   0.00000   0.01405   0.08246
   D10       -3.03983   0.00021   0.01175   0.00000   0.01175  -3.02808
   D11       -3.11259   0.00012   0.00360   0.00000   0.00360  -3.10900
   D12        1.10845   0.00014   0.00200   0.00000   0.00199   1.11044
   D13       -1.02250   0.00022   0.00319   0.00000   0.00318  -1.01931
   D14       -0.97406  -0.00028  -0.00037   0.00000  -0.00036  -0.97442
   D15       -3.03620  -0.00027  -0.00197   0.00000  -0.00197  -3.03817
   D16        1.11604  -0.00019  -0.00078   0.00000  -0.00077   1.11527
   D17        1.12330  -0.00001  -0.00054   0.00000  -0.00054   1.12275
   D18       -0.93885   0.00001  -0.00215   0.00000  -0.00215  -0.94099
   D19       -3.06979   0.00009  -0.00096   0.00000  -0.00095  -3.07074
   D20       -2.59833  -0.00043  -0.01223   0.00000  -0.01223  -2.61056
   D21        1.64097  -0.00036  -0.01137   0.00000  -0.01137   1.62961
   D22       -0.36130  -0.00051  -0.00997   0.00000  -0.00998  -0.37128
   D23        1.48048   0.00002  -0.00901   0.00000  -0.00901   1.47146
   D24       -0.56341   0.00009  -0.00816   0.00000  -0.00815  -0.57156
   D25       -2.56569  -0.00006  -0.00675   0.00000  -0.00676  -2.57244
   D26       -0.63337  -0.00013  -0.01070   0.00000  -0.01070  -0.64407
   D27       -2.67725  -0.00006  -0.00985   0.00000  -0.00984  -2.68709
   D28        1.60366  -0.00021  -0.00844   0.00000  -0.00844   1.59521
   D29       -1.98448  -0.00062  -0.00981   0.00000  -0.00984  -1.99432
   D30        2.22907  -0.00020  -0.01028   0.00000  -0.01028   2.21878
   D31        0.11323   0.00011  -0.01397   0.00000  -0.01397   0.09926
   D32        0.32298   0.00047   0.01353   0.00000   0.01352   0.33650
   D33       -2.67709  -0.00028   0.02052   0.00000   0.02050  -2.65659
   D34        1.96623  -0.00053   0.01129   0.00000   0.01127   1.97750
   D35        2.51151   0.00059   0.01425   0.00000   0.01424   2.52576
   D36       -0.48856  -0.00016   0.02125   0.00000   0.02123  -0.46733
   D37       -2.12843  -0.00041   0.01202   0.00000   0.01200  -2.11643
   D38       -1.74716   0.00090   0.01486   0.00000   0.01485  -1.73231
   D39        1.53595   0.00015   0.02186   0.00000   0.02184   1.55779
   D40       -0.10392  -0.00010   0.01263   0.00000   0.01261  -0.09131
   D41        0.00443  -0.00087  -0.13927   0.00000  -0.13920  -0.13477
   D42        2.21178  -0.00035  -0.14041   0.00000  -0.14035   2.07143
   D43       -2.02379  -0.00078  -0.13801   0.00000  -0.13795  -2.16174
   D44       -0.10552  -0.00011   0.01297   0.00000   0.01297  -0.09255
   D45        1.60773  -0.00022   0.01385   0.00000   0.01384   1.62158
   D46       -2.06985  -0.00050   0.01655   0.00000   0.01655  -2.05331
   D47       -0.21983  -0.00039  -0.01548   0.00000  -0.01546  -0.23529
   D48        3.00213  -0.00042  -0.02011   0.00000  -0.02012   2.98201
   D49       -1.61430  -0.00035  -0.01836   0.00000  -0.01836  -1.63266
   D50        1.75048  -0.00017  -0.01923   0.00000  -0.01923   1.73125
   D51       -0.36250   0.00000  -0.01663   0.00000  -0.01663  -0.37913
   D52       -2.40874   0.00020  -0.01877   0.00000  -0.01877  -2.42750
   D53       -0.30922  -0.00303  -0.15078   0.00000  -0.15084  -0.46005
   D54        2.69811  -0.00215  -0.15828   0.00000  -0.15835   2.53976
   D55       -1.92357  -0.00216  -0.14879   0.00000  -0.14886  -2.07243
   D56        2.00173   0.00028  -0.00383   0.00000  -0.00383   1.99789
   D57       -0.16482   0.00038  -0.00211   0.00000  -0.00211  -0.16693
   D58       -2.18022   0.00013  -0.00198   0.00000  -0.00198  -2.18220
   D59       -1.19944  -0.00015   0.00254   0.00000   0.00253  -1.19691
   D60        2.91720  -0.00004   0.00426   0.00000   0.00425   2.92145
   D61        0.90180  -0.00030   0.00439   0.00000   0.00439   0.90618
   D62       -2.86738   0.00007  -0.00026   0.00000  -0.00026  -2.86764
   D63        1.24926   0.00017   0.00146   0.00000   0.00146   1.25072
   D64       -0.76614  -0.00008   0.00159   0.00000   0.00160  -0.76455
   D65        0.04822   0.00004  -0.00589   0.00000  -0.00589   0.04233
   D66       -2.17631  -0.00042   0.00465   0.00000   0.00465  -2.17166
   D67        1.89293  -0.00043   0.00644   0.00000   0.00644   1.89937
   D68        1.41692  -0.00097  -0.00443   0.00000  -0.00441   1.41251
   D69       -0.80761  -0.00143   0.00611   0.00000   0.00612  -0.80149
   D70       -3.02156  -0.00144   0.00790   0.00000   0.00792  -3.01364
   D71        3.04239   0.00266  -0.01050   0.00000  -0.01049   3.03189
   D72        0.81786   0.00220   0.00004   0.00000   0.00004   0.81790
   D73       -1.39609   0.00219   0.00183   0.00000   0.00183  -1.39425
   D74       -1.62813   0.00052  -0.00631   0.00000  -0.00629  -1.63442
   D75        2.43053   0.00007   0.00424   0.00000   0.00424   2.43477
   D76        0.21659   0.00006   0.00603   0.00000   0.00603   0.22262
   D77        0.59082  -0.00421  -0.06300   0.00000  -0.06300   0.52782
   D78       -0.71483   0.00003  -0.00991   0.00000  -0.00991  -0.72474
   D79       -2.92660  -0.00027  -0.00949   0.00000  -0.00949  -2.93609
   D80        1.36713   0.00004  -0.01041   0.00000  -0.01041   1.35673
   D81        2.46722   0.00012  -0.01038   0.00000  -0.01038   2.45684
   D82        0.25545  -0.00018  -0.00996   0.00000  -0.00996   0.24548
   D83       -1.73401   0.00013  -0.01088   0.00000  -0.01088  -1.74488
   D84       -3.08356   0.00013   0.00027   0.00000   0.00027  -3.08329
   D85        0.01785   0.00003   0.00078   0.00000   0.00078   0.01862
   D86       -1.07022   0.00014   0.00284   0.00000   0.00284  -1.06738
   D87        3.12012   0.00009   0.00236   0.00000   0.00236   3.12248
   D88        1.03664   0.00012   0.00222   0.00000   0.00222   1.03887
   D89        1.10373  -0.00012   0.00285   0.00000   0.00285   1.10658
   D90       -0.98912  -0.00016   0.00237   0.00000   0.00237  -0.98675
   D91       -3.07260  -0.00014   0.00223   0.00000   0.00223  -3.07036
   D92       -3.10392   0.00001   0.00315   0.00000   0.00315  -3.10077
   D93        1.08642  -0.00003   0.00267   0.00000   0.00267   1.08909
   D94       -0.99706   0.00000   0.00253   0.00000   0.00253  -0.99452
   D95       -0.60843   0.00025   0.00871   0.00000   0.00871  -0.59971
   D96        1.57386   0.00004   0.00553   0.00000   0.00553   1.57939
   D97       -2.70544   0.00023   0.00539   0.00000   0.00539  -2.70005
   D98       -2.82802   0.00015   0.01062   0.00000   0.01062  -2.81740
   D99       -0.64573  -0.00006   0.00744   0.00000   0.00744  -0.63830
   D100       1.35816   0.00013   0.00729   0.00000   0.00729   1.36545
   D101       1.35462   0.00004   0.01020   0.00000   0.01020   1.36481
   D102      -2.74628  -0.00017   0.00701   0.00000   0.00701  -2.73927
   D103      -0.74239   0.00002   0.00687   0.00000   0.00687  -0.73553
         Item               Value     Threshold  Converged?
 Maximum Force            0.025613     0.000450     NO 
 RMS     Force            0.002095     0.000300     NO 
 Maximum Displacement     0.983335     0.001800     NO 
 RMS     Displacement     0.116377     0.001200     NO 
 Predicted change in Energy=-2.596972D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 16:53:21 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.261790    0.688109   -0.827148
      2          6           0       -2.274396   -0.812686   -1.027818
      3          6           0       -3.660380   -1.438968   -0.922700
      4          1           0       -3.569774   -2.512395   -1.045802
      5          1           0       -4.332509   -1.087226   -1.699120
      6          1           0       -4.108709   -1.234680    0.045135
      7          7           0       -1.316814   -1.380900   -0.072055
      8          1           0       -1.877322   -0.969806   -2.029243
      9          1           0       -0.918152   -2.222932   -0.458836
     10          1           0       -1.794252   -1.646844    0.780051
     11          8           0       -3.153756    1.435794   -1.412240
     12          1           0       -3.791008    0.945478   -1.936222
     13          8           0       -1.406389    1.231256   -0.147262
     14         29           0        0.070076    0.018285    0.565043
     15         17           0        1.312518    1.801596    1.321408
     16          6           0        2.289826   -0.724875   -1.288335
     17          6           0        2.758992   -1.142748    0.088938
     18          6           0        3.661497   -2.368740    0.077799
     19          1           0        3.143684   -3.233267   -0.328550
     20          1           0        3.971862   -2.595630    1.092414
     21          1           0        4.546625   -2.184906   -0.518900
     22          7           0        1.585268   -1.302970    0.964017
     23          1           0        3.316806   -0.286570    0.461262
     24          1           0        1.255827   -2.257908    0.915014
     25          1           0        1.879146   -1.164686    1.920343
     26          8           0        3.234717   -0.794961   -2.199131
     27          1           0        2.901892   -0.470801   -3.042017
     28          8           0        1.172822   -0.324473   -1.524948
     29          8           0       -0.079855    3.832719   -0.842907
     30          8           0       -1.109305   -0.343739    2.650160
     31          1           0       -0.925320    3.390025   -0.890018
     32          1           0       -1.458555    0.459296    3.036016
     33          1           0       -0.688711   -0.815166    3.368717
     34          1           0        0.426834    3.291742   -0.229771
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514203   0.000000
     3  C    2.547477   1.524543   0.000000
     4  H    3.464370   2.137134   1.084255   0.000000
     5  H    2.863568   2.182166   1.085498   1.743472   0.000000
     6  H    2.805192   2.166567   1.086020   1.764412   1.764725
     7  N    2.396653   1.467417   2.493847   2.702646   3.439186
     8  H    2.083634   1.088672   2.150313   2.492214   2.480063
     9  H    3.227256   2.037629   2.889564   2.731194   3.806043
    10  H    2.872923   2.048108   2.534760   2.689870   3.591964
    11  O    1.302677   2.444732   2.959826   3.986921   2.799533
    12  H    1.906513   2.493281   2.594200   3.577524   2.116914
    13  O    1.220232   2.388831   3.579368   4.416168   4.042994
    14  Cu   2.797224   2.953687   4.272384   4.716744   5.072607
    15  Cl   4.316460   5.021880   6.345628   6.931882   7.023903
    16  C    4.788155   4.572494   6.004046   6.130984   6.644950
    17  C    5.422131   5.166340   6.505343   6.573952   7.313659
    18  C    6.726707   6.235264   7.448178   7.319453   8.288778
    19  H    6.696637   5.975264   7.061714   6.790039   7.897937
    20  H    7.302471   6.833008   7.978074   7.839335   8.889910
    21  H    7.396199   6.976268   8.250722   8.140075   9.024236
    22  N    4.687486   4.370903   5.576291   5.663616   6.492990
    23  H    5.807817   5.809965   7.205866   7.392600   7.988762
    24  H    4.907930   4.280856   5.311962   5.214977   6.279624
    25  H    5.303669   5.105630   6.232533   6.348627   7.189656
    26  O    5.856059   5.632283   7.041759   7.112021   7.589356
    27  H    5.736927   5.564875   6.963638   7.073574   7.383760
    28  O    3.648124   3.516931   4.996463   5.244884   5.560647
    29  O    3.827488   5.141010   6.373163   7.244389   6.559270
    30  O    3.805865   3.886498   4.524692   4.941368   5.464252
    31  H    3.015038   4.416080   5.549846   6.469619   5.684132
    32  H    3.952414   4.335698   4.911504   5.472608   5.750900
    33  H    4.726489   4.673748   5.257015   5.537968   6.247739
    34  H    3.790048   4.977936   6.290078   7.094138   6.632171
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.798177   0.000000
     8  H    3.058152   2.076957   0.000000
     9  H    3.377911   1.008736   2.226322   0.000000
    10  H    2.463066   1.012303   2.890919   1.623043   0.000000
    11  O    3.188621   3.619975   2.792291   4.392400   4.019583
    12  H    2.963072   3.874118   2.709089   4.524908   4.252682
    13  O    3.663385   2.614774   2.933992   3.502410   3.048575
    14  Cu   4.393457   2.070526   3.391018   2.654803   2.508904
    15  Cl   6.343307   4.356995   5.392830   4.933760   4.672989
    16  C    6.555859   3.862325   4.239582   3.636395   4.669897
    17  C    6.868456   4.085930   5.100196   3.871465   4.632901
    18  C    7.852595   5.077584   6.088936   4.613287   5.547926
    19  H    7.532011   4.836640   5.764209   4.187632   5.303673
    20  H    8.261029   5.549923   6.826491   5.143687   5.851994
    21  H    8.725588   5.935151   6.710044   5.465240   6.494883
    22  N    5.768048   3.082466   4.589132   3.022905   3.401948
    23  H    7.497356   4.790868   5.800723   4.746678   5.298574
    24  H    5.530093   2.891699   4.488259   2.571939   3.113614
    25  H    6.275006   3.772341   5.454196   3.821682   3.876415
    26  O    7.691293   5.058083   5.117848   4.723775   5.906924
    27  H    7.698217   5.238934   4.910764   4.933105   6.168067
    28  O    5.584641   3.070053   3.158187   3.018761   3.983116
    29  O    6.534433   5.413511   5.263319   6.125452   5.966469
    30  O    4.071407   2.920483   4.783160   3.637824   2.380030
    31  H    5.691781   4.856342   4.605678   5.629499   5.377194
    32  H    4.340304   3.614764   5.279635   4.438510   3.104496
    33  H    4.787335   3.543089   5.529437   4.084680   2.935149
    34  H    6.413674   4.989866   5.167981   5.680941   5.508411
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959717   0.000000
    13  O    2.166863   2.994738   0.000000
    14  Cu   4.038821   4.692972   2.039271   0.000000
    15  Cl   5.249215   6.114825   3.142410   2.301293   0.000000
    16  C    5.858023   6.339273   4.334802   2.985731   3.761508
    17  C    6.622915   7.166900   4.800217   2.967313   3.504344
    18  C    7.946217   8.401199   6.220458   4.339770   4.945297
    19  H    7.914055   8.254482   6.377147   4.562693   5.605834
    20  H    8.561547   9.053962   6.716207   4.725950   5.143942
    21  H    8.555899   9.017995   6.873621   5.105730   5.453291
    22  N    5.967058   6.509320   4.075201   2.049562   3.136949
    23  H    6.953037   7.601769   4.998267   3.262663   3.019513
    24  H    6.205156   6.622822   4.515539   2.590278   4.080189
    25  H    6.572572   7.174715   4.561827   2.551273   3.078736
    26  O    6.812345   7.242862   5.464026   4.279834   4.778195
    27  H    6.554552   6.929902   5.462407   4.611862   5.170046
    28  O    4.672314   5.140188   3.312196   2.387802   3.555478
    29  O    3.939322   4.827438   3.001870   4.068748   3.278480
    30  O    4.883607   5.467039   3.224041   2.422749   3.497609
    31  H    3.009595   3.909286   2.333108   3.804818   3.524406
    32  H    4.859448   5.513607   3.275959   2.938862   3.524272
    33  H    5.831022   6.392691   4.130982   3.021752   3.878638
    34  H    4.202785   5.119289   2.759187   3.387407   2.326184
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513808   0.000000
    18  C    2.539703   1.522398   0.000000
    19  H    2.818207   2.166230   1.086580   0.000000
    20  H    3.463658   2.142167   1.085011   1.763973   0.000000
    21  H    2.795865   2.156663   1.083189   1.761686   1.759369
    22  N    2.429750   1.472773   2.496392   2.797398   2.717220
    23  H    2.075545   1.087577   2.145061   3.055618   2.481775
    24  H    2.876472   2.045846   2.549600   2.462069   2.742695
    25  H    3.264613   2.031908   2.832223   3.306902   2.666932
    26  O    1.314260   2.362738   2.800595   3.074524   3.823619
    27  H    1.874721   3.205435   3.729936   3.879766   4.770037
    28  O    1.209961   2.406271   3.597406   3.711705   4.454589
    29  O    5.156109   5.803677   7.300925   7.783568   7.841272
    30  O    5.216426   4.707653   5.786037   5.942223   5.771988
    31  H    5.237196   5.922714   7.425559   7.793590   7.983764
    32  H    5.844025   5.388832   6.554675   6.792344   6.526836
    33  H    5.528830   4.769792   5.671688   5.848440   5.483844
    34  H    4.552418   5.020482   6.526768   7.068718   6.998324
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427315   0.000000
    23  H    2.465127   2.069797   0.000000
    24  H    3.590375   1.011355   2.887854   0.000000
    25  H    3.755822   1.009973   2.228648   1.610697   0.000000
    26  O    2.544844   3.603368   2.709777   3.969146   4.352509
    27  H    3.465461   4.298175   3.532571   4.643423   5.113951
    28  O    3.981946   2.706015   2.922864   3.114238   3.615920
    29  O    7.597441   5.693234   5.496063   6.478431   6.037159
    30  O    6.739614   3.320231   4.938118   3.502660   3.183933
    31  H    7.820471   5.636018   5.773988   6.317807   6.042230
    32  H    7.462669   4.082110   5.476290   4.387450   3.875860
    33  H    6.663220   3.345373   4.977638   3.447229   2.968812
    34  H    6.859297   4.886561   4.651213   5.726812   5.156738
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962449   0.000000
    28  O    2.219750   2.304906   0.000000
    29  O    5.851594   5.678661   4.395068   0.000000
    30  O    6.526083   6.964677   4.758152   5.541127   0.000000
    31  H    6.044318   5.846762   4.313100   0.955515   5.148563
    32  H    7.141899   7.537975   5.323611   5.322297   0.956935
    33  H    6.811360   7.355850   5.258711   6.301692   0.956800
    34  H    5.335141   5.309555   3.912926   0.961939   4.885739
                   31         32         33         34
    31  H    0.000000
    32  H    4.928210   0.000000
    33  H    5.989694   1.525648   0.000000
    34  H    1.507948   4.716228   5.573172   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.75D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.496765   -0.099383   -0.639110
      2          6           0       -2.124398   -1.566285   -0.590611
      3          6           0       -3.287956   -2.488484   -0.244325
      4          1           0       -2.924545   -3.509049   -0.199744
      5          1           0       -4.071641   -2.464358   -0.995033
      6          1           0       -3.719090   -2.228556    0.717963
      7          7           0       -0.998653   -1.692046    0.342232
      8          1           0       -1.756950   -1.800328   -1.588315
      9          1           0       -0.414461   -2.464087    0.059003
     10          1           0       -1.340318   -1.907713    1.270408
     11          8           0       -3.585796    0.281425   -1.244059
     12          1           0       -4.099619   -0.440024   -1.613592
     13          8           0       -1.778035    0.755375   -0.147398
     14         29           0        0.003709    0.101458    0.598529
     15         17           0        0.772385    2.246006    0.924105
     16          6           0        2.232924   -0.391079   -1.325685
     17          6           0        2.872416   -0.418479    0.046144
     18          6           0        4.064186   -1.360847    0.142688
     19          1           0        3.770687   -2.386681   -0.062693
     20          1           0        4.479986   -1.312870    1.143716
     21          1           0        4.834466   -1.074587   -0.563019
     22          7           0        1.833672   -0.703250    1.050621
     23          1           0        3.204723    0.603159    0.215414
     24          1           0        1.765518   -1.702430    1.191452
     25          1           0        2.134009   -0.322887    1.936717
     26          8           0        3.110041   -0.388966   -2.304430
     27          1           0        2.656625   -0.318551   -3.150458
     28          8           0        1.038388   -0.332687   -1.509208
     29          8           0       -1.225860    3.432314   -1.388496
     30          8           0       -0.919170   -0.154517    2.823947
     31          1           0       -1.925906    2.791678   -1.276555
     32          1           0       -1.445549    0.592613    3.107578
     33          1           0       -0.349394   -0.365856    3.562972
     34          1           0       -0.560769    3.156995   -0.750389
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4682763      0.2856030      0.2607137
 Leave Link  202 at Wed May 26 16:53:21 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.3482803910 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2560
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.49D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       5.94%
 GePol: Cavity surface area                          =    343.348 Ang**2
 GePol: Cavity volume                                =    362.484 Ang**3
 Leave Link  301 at Wed May 26 16:53:21 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.93D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  7.67D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 16:53:22 2021, MaxMem=  4294967296 cpu:        11.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 16:53:22 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998593    0.049197   -0.004541   -0.019274 Ang=   6.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997883   -0.061962    0.003402    0.019455 Ang=  -7.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.12D-01
 Max alpha theta=  7.703 degrees.
 Max  beta theta=  7.701 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Wed May 26 16:53:25 2021, MaxMem=  4294967296 cpu:        26.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19660800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2539.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.36D-15 for   2339    738.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2539.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.72D-09 for   1548   1491.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    153.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.17D-15 for   1254    617.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    245.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.33D-16 for   2546    455.
 E= -2900.40285535405    
 DIIS: error= 1.24D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40285535405     IErMin= 1 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 4.78D-03
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.740 Goal=   None    Shift=    0.000
 Gap=   226.837 Goal=   None    Shift=    0.000
 GapD=  102.740 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.49D-03 MaxDP=1.40D-01              OVMax= 8.04D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.39D-03    CP:  1.01D+00
 E= -2900.40328633989     Delta-E=       -0.000430985843 Rises=F Damp=F
 DIIS: error= 8.38D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40328633989     IErMin= 2 ErrMin= 8.38D-04
 ErrMax= 8.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-04 BMatP= 4.78D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.38D-03
 Coeff-Com:  0.186D+00 0.814D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.185D+00 0.815D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.35D-04 MaxDP=3.45D-02 DE=-4.31D-04 OVMax= 4.88D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.85D-04    CP:  1.01D+00  1.03D+00
 E= -2900.40334606820     Delta-E=       -0.000059728307 Rises=F Damp=F
 DIIS: error= 5.71D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40334606820     IErMin= 3 ErrMin= 5.71D-04
 ErrMax= 5.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 6.60D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03
 Coeff-Com: -0.447D-02 0.409D+00 0.595D+00
 Coeff-En:   0.000D+00 0.322D+00 0.678D+00
 Coeff:     -0.444D-02 0.409D+00 0.595D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.95D-05 MaxDP=4.06D-03 DE=-5.97D-05 OVMax= 2.32D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.27D-05    CP:  1.01D+00  1.05D+00  8.28D-01
 E= -2900.40340329102     Delta-E=       -0.000057222825 Rises=F Damp=F
 DIIS: error= 3.02D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40340329102     IErMin= 4 ErrMin= 3.02D-05
 ErrMax= 3.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 3.24D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-02 0.246D-01 0.743D-01 0.906D+00
 Coeff:     -0.440D-02 0.246D-01 0.743D-01 0.906D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.87D-06 MaxDP=7.03D-04 DE=-5.72D-05 OVMax= 2.13D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.04D-06    CP:  1.01D+00  1.05D+00  8.52D-01  1.06D+00
 E= -2900.40340358401     Delta-E=       -0.000000292988 Rises=F Damp=F
 DIIS: error= 7.16D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40340358401     IErMin= 5 ErrMin= 7.16D-06
 ErrMax= 7.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.672D-03-0.111D-01-0.667D-02 0.167D+00 0.851D+00
 Coeff:     -0.672D-03-0.111D-01-0.667D-02 0.167D+00 0.851D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=5.35D-06 MaxDP=9.13D-04 DE=-2.93D-07 OVMax= 1.02D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.25D-06    CP:  1.01D+00  1.05D+00  8.64D-01  1.11D+00  9.44D-01
 E= -2900.40340362136     Delta-E=       -0.000000037349 Rises=F Damp=F
 DIIS: error= 7.66D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40340362136     IErMin= 5 ErrMin= 7.16D-06
 ErrMax= 7.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-08 BMatP= 1.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-03-0.108D-01-0.160D-01-0.476D-01 0.512D+00 0.562D+00
 Coeff:      0.282D-03-0.108D-01-0.160D-01-0.476D-01 0.512D+00 0.562D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=1.60D-04 DE=-3.73D-08 OVMax= 7.52D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.01D+00  1.05D+00  8.67D-01  1.11D+00  1.04D+00
                    CP:  7.29D-01
 E= -2900.40340364986     Delta-E=       -0.000000028504 Rises=F Damp=F
 DIIS: error= 6.43D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40340364986     IErMin= 7 ErrMin= 6.43D-06
 ErrMax= 6.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 8.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.525D-03-0.172D-02-0.219D-01-0.238D-02 0.686D-01
 Coeff-Com:  0.958D+00
 Coeff:      0.101D-03-0.525D-03-0.172D-02-0.219D-01-0.238D-02 0.686D-01
 Coeff:      0.958D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.99D-07 MaxDP=6.48D-05 DE=-2.85D-08 OVMax= 9.92D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.24D-07    CP:  1.01D+00  1.05D+00  8.66D-01  1.11D+00  1.06D+00
                    CP:  8.83D-01  9.48D-01
 E= -2900.40340366877     Delta-E=       -0.000000018907 Rises=F Damp=F
 DIIS: error= 5.94D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40340366877     IErMin= 8 ErrMin= 5.94D-06
 ErrMax= 5.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-03 0.691D-02 0.967D-02 0.211D-01-0.341D+00-0.334D+00
 Coeff-Com:  0.408D+00 0.123D+01
 Coeff:     -0.138D-03 0.691D-02 0.967D-02 0.211D-01-0.341D+00-0.334D+00
 Coeff:      0.408D+00 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.55D-04 DE=-1.89D-08 OVMax= 1.73D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.37D-07    CP:  1.01D+00  1.05D+00  8.66D-01  1.10D+00  1.08D+00
                    CP:  8.67D-01  1.55D+00  1.89D+00
 E= -2900.40340369708     Delta-E=       -0.000000028313 Rises=F Damp=F
 DIIS: error= 4.70D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40340369708     IErMin= 9 ErrMin= 4.70D-06
 ErrMax= 4.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-03 0.487D-02 0.813D-02 0.421D-01-0.204D+00-0.285D+00
 Coeff-Com: -0.983D+00 0.813D+00 0.161D+01
 Coeff:     -0.219D-03 0.487D-02 0.813D-02 0.421D-01-0.204D+00-0.285D+00
 Coeff:     -0.983D+00 0.813D+00 0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=2.05D-04 DE=-2.83D-08 OVMax= 3.29D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.03D-07    CP:  1.01D+00  1.05D+00  8.65D-01  1.10D+00  1.09D+00
                    CP:  1.03D+00  1.97D+00  3.00D+00  2.24D+00
 E= -2900.40340373472     Delta-E=       -0.000000037635 Rises=F Damp=F
 DIIS: error= 2.74D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40340373472     IErMin=10 ErrMin= 2.74D-06
 ErrMax= 2.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 7.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.882D-06-0.340D-02-0.385D-02 0.578D-02 0.187D+00 0.133D+00
 Coeff-Com: -0.928D+00-0.668D+00 0.933D+00 0.134D+01
 Coeff:     -0.882D-06-0.340D-02-0.385D-02 0.578D-02 0.187D+00 0.133D+00
 Coeff:     -0.928D+00-0.668D+00 0.933D+00 0.134D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.21D-04 DE=-3.76D-08 OVMax= 3.59D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.74D-07    CP:  1.01D+00  1.05D+00  8.65D-01  1.09D+00  1.11D+00
                    CP:  1.04D+00  2.54D+00  3.00D+00  3.00D+00  2.51D+00
 E= -2900.40340375160     Delta-E=       -0.000000016879 Rises=F Damp=F
 DIIS: error= 4.18D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40340375160     IErMin=11 ErrMin= 4.18D-07
 ErrMax= 4.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-04-0.171D-02-0.223D-02-0.316D-02 0.846D-01 0.787D-01
 Coeff-Com: -0.181D+00-0.290D+00 0.708D-01 0.445D+00 0.799D+00
 Coeff:      0.259D-04-0.171D-02-0.223D-02-0.316D-02 0.846D-01 0.787D-01
 Coeff:     -0.181D+00-0.290D+00 0.708D-01 0.445D+00 0.799D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.53D-07 MaxDP=5.24D-05 DE=-1.69D-08 OVMax= 4.83D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.92D-08    CP:  1.01D+00  1.05D+00  8.65D-01  1.09D+00  1.12D+00
                    CP:  1.04D+00  2.51D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.21D+00
 E= -2900.40340375211     Delta-E=       -0.000000000517 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40340375211     IErMin=12 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 2.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.704D-05-0.398D-04-0.115D-03-0.145D-02-0.994D-03 0.529D-02
 Coeff-Com:  0.575D-01 0.198D-01-0.109D+00-0.356D-01 0.199D+00 0.865D+00
 Coeff:      0.704D-05-0.398D-04-0.115D-03-0.145D-02-0.994D-03 0.529D-02
 Coeff:      0.575D-01 0.198D-01-0.109D+00-0.356D-01 0.199D+00 0.865D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.89D-08 MaxDP=1.45D-05 DE=-5.17D-10 OVMax= 7.12D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.41D-08    CP:  1.01D+00  1.05D+00  8.65D-01  1.09D+00  1.12D+00
                    CP:  1.04D+00  2.50D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.20D+00  1.18D+00
 E= -2900.40340375206     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2900.40340375211     IErMin=13 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 4.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-05 0.389D-03 0.484D-03 0.233D-03-0.204D-01-0.159D-01
 Coeff-Com:  0.606D-01 0.808D-01-0.616D-01-0.113D+00-0.126D+00 0.301D+00
 Coeff-Com:  0.893D+00
 Coeff:     -0.360D-05 0.389D-03 0.484D-03 0.233D-03-0.204D-01-0.159D-01
 Coeff:      0.606D-01 0.808D-01-0.616D-01-0.113D+00-0.126D+00 0.301D+00
 Coeff:      0.893D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.50D-08 MaxDP=4.21D-06 DE= 5.09D-11 OVMax= 3.98D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.86D-08    CP:  1.01D+00  1.05D+00  8.65D-01  1.09D+00  1.12D+00
                    CP:  1.04D+00  2.49D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.19D+00  1.29D+00  1.60D+00
 E= -2900.40340375213     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40340375213     IErMin=14 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-05-0.833D-04-0.858D-04 0.389D-03 0.539D-02 0.309D-02
 Coeff-Com: -0.374D-01-0.224D-01 0.471D-01 0.440D-01-0.339D-01-0.368D+00
 Coeff-Com: -0.214D+00 0.158D+01
 Coeff:     -0.142D-05-0.833D-04-0.858D-04 0.389D-03 0.539D-02 0.309D-02
 Coeff:     -0.374D-01-0.224D-01 0.471D-01 0.440D-01-0.339D-01-0.368D+00
 Coeff:     -0.214D+00 0.158D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.11D-08 MaxDP=5.82D-06 DE=-6.37D-11 OVMax= 6.38D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  1.01D+00  1.05D+00  8.65D-01  1.09D+00  1.12D+00
                    CP:  1.04D+00  2.47D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.16D+00  1.45D+00  2.44D+00  1.90D+00
 E= -2900.40340375208     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2900.40340375213     IErMin=15 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-05-0.396D-03-0.485D-03-0.353D-04 0.212D-01 0.161D-01
 Coeff-Com: -0.723D-01-0.846D-01 0.781D-01 0.123D+00 0.101D+00-0.445D+00
 Coeff-Com: -0.908D+00 0.682D+00 0.149D+01
 Coeff:      0.272D-05-0.396D-03-0.485D-03-0.353D-04 0.212D-01 0.161D-01
 Coeff:     -0.723D-01-0.846D-01 0.781D-01 0.123D+00 0.101D+00-0.445D+00
 Coeff:     -0.908D+00 0.682D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.96D-08 MaxDP=8.07D-06 DE= 4.46D-11 OVMax= 9.68D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.30D-08    CP:  1.01D+00  1.05D+00  8.65D-01  1.09D+00  1.12D+00
                    CP:  1.04D+00  2.45D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.12D+00  1.59D+00  3.00D+00  3.00D+00  2.41D+00
 E= -2900.40340375209     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 6.70D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2900.40340375213     IErMin=16 ErrMin= 6.70D-08
 ErrMax= 6.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 7.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-05-0.120D-03-0.155D-03-0.252D-03 0.569D-02 0.442D-02
 Coeff-Com: -0.330D-02-0.264D-01 0.614D-02 0.201D-01 0.732D-01 0.581D-01
 Coeff-Com: -0.253D+00-0.833D+00 0.679D+00 0.127D+01
 Coeff:      0.217D-05-0.120D-03-0.155D-03-0.252D-03 0.569D-02 0.442D-02
 Coeff:     -0.330D-02-0.264D-01 0.614D-02 0.201D-01 0.732D-01 0.581D-01
 Coeff:     -0.253D+00-0.833D+00 0.679D+00 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.20D-08 MaxDP=8.19D-06 DE=-4.55D-12 OVMax= 8.92D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.20D-08    CP:  1.01D+00  1.05D+00  8.65D-01  1.09D+00  1.12D+00
                    CP:  1.04D+00  2.43D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.08D+00  1.69D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.64D+00
 E= -2900.40340375222     Delta-E=       -0.000000000138 Rises=F Damp=F
 DIIS: error= 2.83D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40340375222     IErMin=17 ErrMin= 2.83D-08
 ErrMax= 2.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 3.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-06 0.130D-03 0.155D-03-0.106D-03-0.733D-02-0.583D-02
 Coeff-Com:  0.352D-01 0.251D-01-0.321D-01-0.526D-01-0.957D-02 0.251D+00
 Coeff-Com:  0.320D+00-0.792D+00-0.378D+00 0.699D+00 0.947D+00
 Coeff:     -0.133D-06 0.130D-03 0.155D-03-0.106D-03-0.733D-02-0.583D-02
 Coeff:      0.352D-01 0.251D-01-0.321D-01-0.526D-01-0.957D-02 0.251D+00
 Coeff:      0.320D+00-0.792D+00-0.378D+00 0.699D+00 0.947D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.44D-08 MaxDP=4.21D-06 DE=-1.38D-10 OVMax= 4.88D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.01D+00  1.05D+00  8.65D-01  1.09D+00  1.12D+00
                    CP:  1.04D+00  2.42D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.06D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00
 E= -2900.40340375215     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 1.66D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2900.40340375222     IErMin=18 ErrMin= 1.66D-08
 ErrMax= 1.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 1.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.503D-06 0.525D-04 0.650D-04 0.351D-04-0.270D-02-0.220D-02
 Coeff-Com:  0.801D-02 0.997D-02-0.664D-02-0.157D-01-0.174D-01 0.375D-01
 Coeff-Com:  0.123D+00 0.280D-01-0.234D+00-0.137D+00 0.180D+00 0.103D+01
 Coeff:     -0.503D-06 0.525D-04 0.650D-04 0.351D-04-0.270D-02-0.220D-02
 Coeff:      0.801D-02 0.997D-02-0.664D-02-0.157D-01-0.174D-01 0.375D-01
 Coeff:      0.123D+00 0.280D-01-0.234D+00-0.137D+00 0.180D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=9.75D-07 DE= 7.37D-11 OVMax= 1.13D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.45D-09    CP:  1.01D+00  1.05D+00  8.65D-01  1.09D+00  1.12D+00
                    CP:  1.04D+00  2.42D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.06D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.82D+00  1.37D+00
 E= -2900.40340375219     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2900.40340375222     IErMin=19 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 2.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-07-0.210D-04-0.252D-04 0.200D-04 0.124D-02 0.932D-03
 Coeff-Com: -0.624D-02-0.450D-02 0.631D-02 0.897D-02 0.435D-03-0.487D-01
 Coeff-Com: -0.524D-01 0.164D+00 0.485D-01-0.148D+00-0.169D+00 0.110D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.169D-07-0.210D-04-0.252D-04 0.200D-04 0.124D-02 0.932D-03
 Coeff:     -0.624D-02-0.450D-02 0.631D-02 0.897D-02 0.435D-03-0.487D-01
 Coeff:     -0.524D-01 0.164D+00 0.485D-01-0.148D+00-0.169D+00 0.110D+00
 Coeff:      0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.49D-09 MaxDP=3.76D-07 DE=-3.55D-11 OVMax= 3.48D-07

 Error on total polarization charges =  0.01415
 SCF Done:  E(UBHandHLYP) =  -2900.40340375     A.U. after   19 cycles
            NFock= 19  Conv=0.45D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890745218190D+03 PE=-1.079924912791D+04 EE= 3.041752225581D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 16:57:53 2021, MaxMem=  4294967296 cpu:      4239.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.14198983D+03


 **** Warning!!: The largest beta MO coefficient is  0.14130822D+03

 Leave Link  801 at Wed May 26 16:57:53 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 16:57:55 2021, MaxMem=  4294967296 cpu:        22.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 16:57:55 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     248
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 17:05:17 2021, MaxMem=  4294967296 cpu:      7038.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 2.00D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.13D+01 4.30D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.43D-01 9.77D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.74D-03 4.08D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.84D-05 6.76D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.49D-07 2.73D-05.
     97 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.21D-09 2.91D-06.
     36 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.78D-11 2.38D-07.
      4 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.32D-13 1.38D-08.
      2 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.38D-15 2.32D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.92 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 17:38:18 2021, MaxMem=  4294967296 cpu:     31653.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     248
 Leave Link  701 at Wed May 26 17:38:30 2021, MaxMem=  4294967296 cpu:       200.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 17:38:31 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 17:43:54 2021, MaxMem=  4294967296 cpu:      5169.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.56382775D-01-7.38694060D+00 1.35374555D+00
 Polarizability= 1.90717481D+02 5.69975072D+00 1.71855632D+02
                 9.54904294D+00 3.27080918D+00 1.62185359D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000929723   -0.000385521   -0.000197383
      2        6           0.000225659   -0.000149000    0.000334133
      3        6          -0.000227941    0.000136877    0.000072202
      4        1           0.000111223   -0.000000913    0.000000936
      5        1           0.000089847    0.000069741    0.000002269
      6        1          -0.000078617   -0.000224501   -0.000151764
      7        7           0.000157599   -0.000001445    0.000255252
      8        1          -0.000087285   -0.000034802    0.000104982
      9        1           0.000104874    0.000281864   -0.000144934
     10        1           0.000118927    0.000032430   -0.000031443
     11        8           0.000423799   -0.000184219    0.000135102
     12        1          -0.000140836    0.000023792   -0.000277705
     13        8          -0.000235054   -0.000036307    0.000021891
     14       29           0.000304633   -0.000331654    0.000284569
     15       17           0.000143511   -0.000304891   -0.000239865
     16        6           0.000078963   -0.000071760   -0.000021140
     17        6           0.000094824    0.000195581    0.000092137
     18        6          -0.000009250   -0.000051853   -0.000025717
     19        1          -0.000062984   -0.000052941   -0.000059273
     20        1           0.000052910   -0.000032906   -0.000082068
     21        1           0.000002105   -0.000009253   -0.000014641
     22        7          -0.000041412    0.000053069    0.000014715
     23        1          -0.000026078   -0.000006202   -0.000018112
     24        1          -0.000114365   -0.000024825   -0.000009978
     25        1           0.000002922    0.000015200    0.000096783
     26        8          -0.000061117    0.000001747   -0.000000012
     27        1          -0.000021736    0.000033076    0.000012823
     28        8          -0.000043266   -0.000039705    0.000048637
     29        8           0.000160660    0.000634572   -0.000011844
     30        8          -0.000080956   -0.000014378   -0.000130634
     31        1           0.000276486   -0.000185197    0.000089299
     32        1           0.000060843    0.000006515   -0.000092184
     33        1          -0.000151329    0.000002022    0.000063659
     34        1          -0.000097838    0.000655789   -0.000120693
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000929723 RMS     0.000190292
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 17:43:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005075527 RMS     0.000405724
 Search for a local minimum.
 Step number   9 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40572D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0 -1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00211  -0.00016   0.00025   0.00071   0.00136
     Eigenvalues ---    0.00188   0.00206   0.00276   0.00299   0.00321
     Eigenvalues ---    0.00385   0.00498   0.00652   0.00808   0.00947
     Eigenvalues ---    0.01098   0.01133   0.01265   0.01320   0.01592
     Eigenvalues ---    0.01718   0.01960   0.02332   0.02729   0.02897
     Eigenvalues ---    0.03001   0.03085   0.03350   0.03634   0.03860
     Eigenvalues ---    0.03973   0.04010   0.04211   0.04575   0.04619
     Eigenvalues ---    0.04790   0.04837   0.04895   0.04936   0.05030
     Eigenvalues ---    0.05406   0.05826   0.06004   0.06240   0.06415
     Eigenvalues ---    0.06750   0.07490   0.08711   0.09457   0.10613
     Eigenvalues ---    0.12569   0.13346   0.13492   0.14218   0.14945
     Eigenvalues ---    0.15567   0.15917   0.16086   0.16309   0.17504
     Eigenvalues ---    0.17818   0.19922   0.20645   0.23326   0.24340
     Eigenvalues ---    0.25971   0.27245   0.28522   0.30110   0.30786
     Eigenvalues ---    0.33536   0.33824   0.35551   0.35897   0.35962
     Eigenvalues ---    0.36020   0.36150   0.36200   0.36546   0.36878
     Eigenvalues ---    0.37257   0.42412   0.47181   0.47804   0.47967
     Eigenvalues ---    0.48592   0.50722   0.55134   0.55292   0.55886
     Eigenvalues ---    0.57071   0.57739   0.58266   0.59483   0.81235
     Eigenvalues ---    0.90570
 Eigenvalue     1 is  -2.11D-03 should be greater than     0.000000 Eigenvector:
                          D6        D4        D25       D3        D5
   1                    0.25129   0.24164  -0.23241   0.22710   0.22026
                          D1        D28       R13       D2        D23
   1                    0.21745  -0.20964   0.20786   0.19608  -0.18442
 Eigenvalue     2 is  -1.55D-04 should be greater than     0.000000 Eigenvector:
                          D72       D75       D69       D66       D73
   1                   -0.32744  -0.32698  -0.32333  -0.31971  -0.31614
                          D76       D70       D67       A58       A59
   1                   -0.31568  -0.31203  -0.30841   0.26070  -0.23537
 RFO step:  Lambda=-2.12078648D-03 EMin=-2.10681813D-03
 I=     1 Eig=   -2.11D-03 Dot1= -8.20D-05
 I=     1 Stepn= -5.30D-01 RXN=   5.30D-01 EDone=F
 I=     2 Eig=   -1.55D-04 Dot1= -2.54D-05
 I=     2 Stepn= -2.65D-01 RXN=   5.93D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  1.07D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.93D-01 in eigenvector direction(s).  Step.Grad= -1.63D-05.
 Quintic linear search produced a step of  0.02848.
 Iteration  1 RMS(Cart)=  0.09518781 RMS(Int)=  0.00302763
 Iteration  2 RMS(Cart)=  0.00615862 RMS(Int)=  0.00035984
 Iteration  3 RMS(Cart)=  0.00001960 RMS(Int)=  0.00035962
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00035962
 ITry= 1 IFail=0 DXMaxC= 4.45D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86143  -0.00028  -0.00005  -0.00550  -0.00543   2.85600
    R2        2.46170  -0.00022  -0.00002   0.00075   0.00073   2.46243
    R3        2.30590   0.00059   0.00002  -0.00093  -0.00049   2.30541
    R4        2.88097   0.00009   0.00000   0.00377   0.00376   2.88473
    R5        2.77302  -0.00023   0.00000  -0.00105  -0.00142   2.77159
    R6        2.05729  -0.00012   0.00000  -0.00058  -0.00058   2.05671
    R7        2.04894   0.00000   0.00000  -0.00111  -0.00111   2.04783
    R8        2.05129  -0.00003   0.00001  -0.00134  -0.00133   2.04996
    R9        2.05228  -0.00014  -0.00001   0.00026   0.00025   2.05253
   R10        1.90623  -0.00014   0.00000  -0.00013  -0.00012   1.90611
   R11        1.91298  -0.00015   0.00000  -0.00010   0.00020   1.91317
   R12        3.91273  -0.00011   0.00004   0.00783   0.00752   3.92024
   R13        4.49761  -0.00011  -0.00010  -0.12594  -0.12587   4.37174
   R14        1.81360   0.00023   0.00001   0.00213   0.00214   1.81574
   R15        3.85366   0.00043   0.00016   0.00494   0.00539   3.85905
   R16        4.34881   0.00081   0.00005  -0.00011  -0.00005   4.34876
   R17        3.87311  -0.00008  -0.00001  -0.00090  -0.00090   3.87221
   R18        4.57833  -0.00001   0.00010   0.04260   0.04240   4.62074
   R19        4.39585   0.00059  -0.00006  -0.00119  -0.00125   4.39460
   R20        2.86068  -0.00005   0.00000  -0.00029  -0.00030   2.86039
   R21        2.48359  -0.00007   0.00000  -0.00043  -0.00043   2.48316
   R22        2.28649   0.00002   0.00000   0.00019   0.00020   2.28669
   R23        2.87691   0.00013  -0.00001  -0.00013  -0.00014   2.87678
   R24        2.78314   0.00002  -0.00001   0.00026   0.00026   2.78340
   R25        2.05522  -0.00003   0.00000   0.00006   0.00006   2.05528
   R26        2.05334   0.00010   0.00000  -0.00007  -0.00007   2.05327
   R27        2.05037  -0.00005   0.00000  -0.00006  -0.00005   2.05032
   R28        2.04693   0.00000   0.00000   0.00005   0.00005   2.04698
   R29        1.91118   0.00007   0.00000  -0.00002  -0.00002   1.91116
   R30        1.90857   0.00009   0.00000  -0.00009  -0.00009   1.90848
   R31        1.81877   0.00000   0.00000   0.00004   0.00004   1.81880
   R32        1.80566  -0.00017   0.00004   0.00039   0.00043   1.80609
   R33        1.81780  -0.00004  -0.00001  -0.00015  -0.00016   1.81764
   R34        1.80835  -0.00005   0.00000  -0.00024  -0.00024   1.80810
   R35        1.80809  -0.00002   0.00000  -0.00001  -0.00001   1.80808
    A1        2.09862   0.00013   0.00005  -0.01983  -0.01911   2.07951
    A2        2.11865  -0.00010   0.00001   0.01157   0.01018   2.12882
    A3        2.06550  -0.00003  -0.00007   0.00859   0.00920   2.07470
    A4        1.98842  -0.00001   0.00001  -0.02695  -0.02636   1.96206
    A5        1.86716  -0.00004   0.00003   0.01115   0.00956   1.87672
    A6        1.83580   0.00002  -0.00004   0.00517   0.00537   1.84118
    A7        1.97064   0.00022   0.00005  -0.00058   0.00029   1.97093
    A8        1.91317  -0.00013  -0.00006   0.00532   0.00490   1.91807
    A9        1.88098  -0.00008   0.00001   0.00793   0.00795   1.88892
   A10        1.89959  -0.00019  -0.00002   0.00602   0.00599   1.90558
   A11        1.96111  -0.00019  -0.00003   0.00055   0.00047   1.96159
   A12        1.93850   0.00038   0.00003  -0.00640  -0.00639   1.93210
   A13        1.86642   0.00013   0.00000   0.01004   0.00999   1.87641
   A14        1.89854  -0.00008   0.00000   0.00110   0.00111   1.89965
   A15        1.89743  -0.00005   0.00002  -0.01060  -0.01063   1.88681
   A16        1.90857  -0.00017  -0.00002   0.00371   0.00423   1.91280
   A17        1.92006  -0.00022   0.00000  -0.00013   0.00010   1.92016
   A18        1.95610   0.00037   0.00008   0.00879   0.00711   1.96322
   A19        1.86487   0.00020   0.00002   0.00040   0.00039   1.86526
   A20        2.00132  -0.00022  -0.00007   0.01136   0.01142   2.01274
   A21        1.80744   0.00004  -0.00001  -0.02640  -0.02571   1.78173
   A22        1.96258   0.00001   0.00002   0.04904   0.04877   2.01134
   A23        1.98957   0.00029   0.00004  -0.01620  -0.01616   1.97341
   A24        2.02351  -0.00002   0.00003  -0.00588  -0.00734   2.01617
   A25        1.37913  -0.00022  -0.00002   0.00455   0.00456   1.38369
   A26        1.69053  -0.00032  -0.00003   0.00105   0.00117   1.69170
   A27        1.40785  -0.00004  -0.00005  -0.02612  -0.02626   1.38159
   A28        1.61558   0.00085   0.00012   0.00319   0.00401   1.61958
   A29        1.60785  -0.00020   0.00003   0.03098   0.03114   1.63900
   A30        1.60725  -0.00030  -0.00006  -0.00091  -0.00062   1.60663
   A31        1.66669   0.00001  -0.00004  -0.01205  -0.01195   1.65473
   A32        1.66696   0.00008  -0.00018  -0.00133  -0.00172   1.66524
   A33        1.64254   0.00508   0.00076   0.02290   0.02359   1.66613
   A34        1.97465   0.00017   0.00002   0.00029   0.00031   1.97496
   A35        2.15961  -0.00015  -0.00002  -0.00055  -0.00058   2.15904
   A36        2.14819  -0.00001   0.00001   0.00024   0.00025   2.14844
   A37        1.98162  -0.00007   0.00005  -0.00010  -0.00005   1.98157
   A38        1.90035  -0.00024  -0.00002  -0.00033  -0.00036   1.89999
   A39        1.82670   0.00006  -0.00002   0.00014   0.00012   1.82682
   A40        1.97054   0.00019  -0.00001   0.00070   0.00070   1.97124
   A41        1.90966   0.00003   0.00000  -0.00018  -0.00018   1.90948
   A42        1.86605   0.00001   0.00000  -0.00029  -0.00029   1.86577
   A43        1.94009  -0.00007   0.00000   0.00003   0.00003   1.94012
   A44        1.90830   0.00014  -0.00001   0.00020   0.00019   1.90849
   A45        1.93027   0.00000   0.00000  -0.00049  -0.00048   1.92978
   A46        1.89615  -0.00002  -0.00001  -0.00001  -0.00001   1.89614
   A47        1.89488   0.00000   0.00001   0.00030   0.00030   1.89518
   A48        1.89323  -0.00005   0.00000  -0.00002  -0.00002   1.89321
   A49        1.98599  -0.00033   0.00001  -0.00533  -0.00531   1.98068
   A50        1.93740  -0.00005   0.00005   0.00122   0.00124   1.93864
   A51        1.88722   0.00018  -0.00005   0.00375   0.00369   1.89091
   A52        1.91084   0.00012  -0.00001   0.00038   0.00040   1.91124
   A53        1.89212   0.00014   0.00000  -0.00036  -0.00038   1.89173
   A54        1.84413  -0.00004   0.00001   0.00080   0.00081   1.84494
   A55        1.91807  -0.00005   0.00000   0.00041   0.00042   1.91849
   A56        1.81001  -0.00050  -0.00060  -0.00391  -0.00452   1.80550
   A57        1.09916  -0.00002   0.00000   0.00209   0.00172   1.10088
   A58        2.30670   0.00014   0.00020  -0.07070  -0.07061   2.23610
   A59        2.03402  -0.00012  -0.00020   0.06332   0.06399   2.09802
   A60        1.98155  -0.00003   0.00004   0.00807   0.00873   1.99028
   A61        2.10131   0.00010   0.00000  -0.00660  -0.00693   2.09439
   A62        1.84532  -0.00003   0.00000   0.00008   0.00002   1.84534
   A63        2.99471   0.00063   0.00010   0.00774   0.00857   3.00328
   A64        3.06966  -0.00055  -0.00005   0.00560   0.00573   3.07540
   A65        2.99116   0.00070  -0.00449  -0.02934  -0.03383   2.95733
   A66        3.06589   0.00002  -0.00009  -0.04308  -0.04297   3.02292
   A67        2.99308   0.00004   0.00014  -0.03228  -0.03208   2.96100
   A68        3.06558  -0.00008  -0.00200   0.00205   0.00005   3.06563
    D1       -0.78245   0.00001   0.00008  -0.11255  -0.11251  -0.89496
    D2       -2.97294  -0.00024  -0.00001  -0.10166  -0.10199  -3.07493
    D3        1.31309  -0.00014  -0.00001  -0.11789  -0.11783   1.19526
    D4        2.39078   0.00019   0.00012  -0.12539  -0.12544   2.26533
    D5        0.20029  -0.00006   0.00004  -0.11450  -0.11493   0.08536
    D6       -1.79687   0.00004   0.00004  -0.13073  -0.13076  -1.92763
    D7        0.02206  -0.00003  -0.00008  -0.05419  -0.05431  -0.03225
    D8        3.13297  -0.00021  -0.00013  -0.04166  -0.04175   3.09123
    D9        0.08246   0.00004  -0.00028   0.07372   0.07356   0.15602
   D10       -3.02808   0.00022  -0.00023   0.06162   0.06116  -2.96692
   D11       -3.10900  -0.00011  -0.00007  -0.06343  -0.06304   3.11115
   D12        1.11044  -0.00004  -0.00004  -0.08013  -0.07973   1.03071
   D13       -1.01931  -0.00011  -0.00006  -0.06215  -0.06179  -1.08110
   D14       -0.97442   0.00000   0.00001  -0.06994  -0.07033  -1.04474
   D15       -3.03817   0.00008   0.00004  -0.08664  -0.08701  -3.12518
   D16        1.11527   0.00000   0.00002  -0.06866  -0.06907   1.04620
   D17        1.12275  -0.00004   0.00001  -0.05655  -0.05656   1.06619
   D18       -0.94099   0.00003   0.00004  -0.07325  -0.07325  -1.01424
   D19       -3.07074  -0.00004   0.00002  -0.05527  -0.05531  -3.12605
   D20       -2.61056   0.00006   0.00024   0.07200   0.07260  -2.53796
   D21        1.62961   0.00005   0.00023   0.06940   0.06956   1.69917
   D22       -0.37128  -0.00008   0.00020   0.09675   0.09690  -0.27438
   D23        1.47146  -0.00005   0.00018   0.09870   0.09912   1.57058
   D24       -0.57156  -0.00006   0.00016   0.09610   0.09608  -0.47547
   D25       -2.57244  -0.00019   0.00013   0.12345   0.12342  -2.44902
   D26       -0.64407   0.00003   0.00021   0.08692   0.08723  -0.55684
   D27       -2.68709   0.00002   0.00020   0.08433   0.08419  -2.60290
   D28        1.59521  -0.00011   0.00017   0.11167   0.11153   1.70674
   D29       -1.99432  -0.00030   0.00019   0.01765   0.01940  -1.97492
   D30        2.21878  -0.00009   0.00020   0.01305   0.01405   2.23284
   D31        0.09926   0.00005   0.00028   0.01311   0.01358   0.11284
   D32        0.33650   0.00007  -0.00027  -0.05524  -0.05541   0.28109
   D33       -2.65659   0.00003  -0.00041  -0.02296  -0.02332  -2.67991
   D34        1.97750  -0.00009  -0.00023  -0.01863  -0.01854   1.95896
   D35        2.52576  -0.00004  -0.00028  -0.03327  -0.03363   2.49212
   D36       -0.46733  -0.00007  -0.00042  -0.00099  -0.00155  -0.46888
   D37       -2.11643  -0.00020  -0.00024   0.00334   0.00324  -2.11319
   D38       -1.73231   0.00012  -0.00030  -0.04379  -0.04384  -1.77615
   D39        1.55779   0.00008  -0.00044  -0.01151  -0.01175   1.54604
   D40       -0.09131  -0.00004  -0.00025  -0.00718  -0.00697  -0.09827
   D41       -0.13477   0.00015   0.00278   0.00717   0.00999  -0.12477
   D42        2.07143   0.00014   0.00280   0.04545   0.04859   2.12002
   D43       -2.16174   0.00012   0.00275   0.02263   0.02590  -2.13584
   D44       -0.09255  -0.00004  -0.00026  -0.01203  -0.01241  -0.10496
   D45        1.62158  -0.00016  -0.00028   0.02823   0.02743   1.64901
   D46       -2.05331  -0.00020  -0.00033   0.01692   0.01654  -2.03677
   D47       -0.23529   0.00000   0.00031  -0.00789  -0.00742  -0.24272
   D48        2.98201  -0.00002   0.00040   0.03518   0.03555   3.01755
   D49       -1.63266   0.00001   0.00037   0.02475   0.02541  -1.60726
   D50        1.73125  -0.00014   0.00038   0.02639   0.02698   1.75823
   D51       -0.37913   0.00006   0.00033   0.03606   0.03673  -0.34239
   D52       -2.42750   0.00012   0.00037   0.02355   0.02425  -2.40325
   D53       -0.46005  -0.00028   0.00300   0.06206   0.06480  -0.39525
   D54        2.53976  -0.00021   0.00315   0.03316   0.03607   2.57583
   D55       -2.07243  -0.00016   0.00296   0.03117   0.03374  -2.03869
   D56        1.99789  -0.00010   0.00008   0.03778   0.03779   2.03569
   D57       -0.16693   0.00003   0.00004   0.04036   0.04032  -0.12662
   D58       -2.18220   0.00000   0.00004   0.03655   0.03650  -2.14570
   D59       -1.19691  -0.00017  -0.00005  -0.00093  -0.00099  -1.19790
   D60        2.92145  -0.00004  -0.00008   0.00165   0.00154   2.92298
   D61        0.90618  -0.00008  -0.00009  -0.00216  -0.00228   0.90390
   D62       -2.86764  -0.00015   0.00001   0.01134   0.01117  -2.85647
   D63        1.25072  -0.00002  -0.00003   0.01392   0.01369   1.26441
   D64       -0.76455  -0.00005  -0.00003   0.01011   0.00988  -0.75467
   D65        0.04233   0.00002   0.00012   0.00473   0.00477   0.04711
   D66       -2.17166  -0.00015  -0.00009   0.08709   0.08750  -2.08416
   D67        1.89937  -0.00018  -0.00013   0.08491   0.08507   1.98444
   D68        1.41251  -0.00018   0.00009   0.00205   0.00106   1.41357
   D69       -0.80149  -0.00034  -0.00012   0.08441   0.08379  -0.71770
   D70       -3.01364  -0.00037  -0.00016   0.08224   0.08136  -2.93228
   D71        3.03189   0.00066   0.00021   0.00780   0.00730   3.03919
   D72        0.81790   0.00049   0.00000   0.09016   0.09003   0.90793
   D73       -1.39425   0.00046  -0.00004   0.08798   0.08760  -1.30665
   D74       -1.63442   0.00036   0.00013   0.00553   0.00532  -1.62910
   D75        2.43477   0.00019  -0.00008   0.08789   0.08805   2.52282
   D76        0.22262   0.00017  -0.00012   0.08572   0.08562   0.30824
   D77        0.52782  -0.00023   0.00125  -0.07409  -0.07284   0.45498
   D78       -0.72474  -0.00002   0.00020  -0.00568  -0.00548  -0.73022
   D79       -2.93609  -0.00004   0.00019  -0.00627  -0.00609  -2.94217
   D80        1.35673   0.00002   0.00021  -0.00587  -0.00566   1.35107
   D81        2.45684  -0.00003   0.00021  -0.00513  -0.00493   2.45191
   D82        0.24548  -0.00005   0.00020  -0.00573  -0.00553   0.23996
   D83       -1.74488   0.00002   0.00022  -0.00532  -0.00510  -1.74999
   D84       -3.08329   0.00002  -0.00001   0.00126   0.00126  -3.08203
   D85        0.01862   0.00002  -0.00002   0.00070   0.00068   0.01931
   D86       -1.06738   0.00011  -0.00006  -0.00036  -0.00042  -1.06780
   D87        3.12248   0.00009  -0.00005  -0.00050  -0.00054   3.12194
   D88        1.03887   0.00007  -0.00004  -0.00030  -0.00034   1.03853
   D89        1.10658  -0.00011  -0.00006  -0.00032  -0.00038   1.10620
   D90       -0.98675  -0.00013  -0.00005  -0.00045  -0.00050  -0.98725
   D91       -3.07036  -0.00015  -0.00004  -0.00026  -0.00030  -3.07066
   D92       -3.10077   0.00005  -0.00006  -0.00035  -0.00042  -3.10118
   D93        1.08909   0.00003  -0.00005  -0.00049  -0.00054   1.08855
   D94       -0.99452   0.00000  -0.00005  -0.00029  -0.00034  -0.99486
   D95       -0.59971   0.00014  -0.00017   0.00437   0.00420  -0.59551
   D96        1.57939  -0.00007  -0.00011   0.00235   0.00224   1.58163
   D97       -2.70005   0.00002  -0.00011   0.00331   0.00320  -2.69685
   D98       -2.81740   0.00027  -0.00021   0.00424   0.00403  -2.81337
   D99       -0.63830   0.00006  -0.00015   0.00222   0.00207  -0.63623
   D100       1.36545   0.00015  -0.00015   0.00318   0.00303   1.36848
   D101       1.36481   0.00011  -0.00020   0.00423   0.00403   1.36884
   D102      -2.73927  -0.00010  -0.00014   0.00220   0.00207  -2.73720
   D103      -0.73553  -0.00001  -0.00014   0.00317   0.00303  -0.73250
         Item               Value     Threshold  Converged?
 Maximum Force            0.005076     0.000450     NO 
 RMS     Force            0.000406     0.000300     NO 
 Maximum Displacement     0.445065     0.001800     NO 
 RMS     Displacement     0.095168     0.001200     NO 
 Predicted change in Energy=-4.122267D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 17:43:54 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.212390    0.649738   -0.941328
      2          6           0       -2.303009   -0.856437   -1.027000
      3          6           0       -3.719077   -1.369530   -0.778415
      4          1           0       -3.730332   -2.448139   -0.882373
      5          1           0       -4.435062   -0.965900   -1.486385
      6          1           0       -4.051248   -1.110117    0.222633
      7          7           0       -1.321258   -1.412047   -0.089681
      8          1           0       -1.989501   -1.109483   -2.038049
      9          1           0       -0.936983   -2.264425   -0.468099
     10          1           0       -1.774057   -1.655658    0.782440
     11          8           0       -3.045283    1.375966   -1.631873
     12          1           0       -3.643264    0.852334   -2.171741
     13          8           0       -1.369386    1.208411   -0.259007
     14         29           0        0.074475   -0.005200    0.523735
     15         17           0        1.290504    1.773713    1.331548
     16          6           0        2.327517   -0.699609   -1.290089
     17          6           0        2.775722   -1.139379    0.087174
     18          6           0        3.687213   -2.358535    0.069352
     19          1           0        3.182777   -3.219138   -0.361321
     20          1           0        3.982163   -2.601719    1.084760
     21          1           0        4.580860   -2.157156   -0.508743
     22          7           0        1.587825   -1.322977    0.938441
     23          1           0        3.320885   -0.286400    0.484815
     24          1           0        1.266658   -2.279402    0.868286
     25          1           0        1.863696   -1.197165    1.901775
     26          8           0        3.289777   -0.739908   -2.184018
     27          1           0        2.969326   -0.401850   -3.026261
     28          8           0        1.210187   -0.307479   -1.539220
     29          8           0       -0.130354    3.887919   -0.725066
     30          8           0       -1.141696   -0.386634    2.610450
     31          1           0       -0.938918    3.388559   -0.826605
     32          1           0       -1.566709    0.395071    2.962276
     33          1           0       -0.700482   -0.798400    3.352900
     34          1           0        0.400818    3.337399   -0.142017
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511328   0.000000
     3  C    2.524696   1.526535   0.000000
     4  H    3.450285   2.142821   1.083665   0.000000
     5  H    2.801365   2.183728   1.084792   1.748859   0.000000
     6  H    2.798802   2.163857   1.086154   1.764746   1.757513
     7  N    2.402161   1.466665   2.495135   2.739614   3.441745
     8  H    2.085027   1.088366   2.155397   2.481548   2.511119
     9  H    3.216046   2.039811   2.938908   2.829871   3.867768
    10  H    2.911763   2.047588   2.510228   2.688241   3.564307
    11  O    1.303062   2.429087   2.952988   3.956617   2.727084
    12  H    1.897988   2.454915   2.623696   3.544456   2.098244
    13  O    1.219973   2.392710   3.526558   4.396931   3.953790
    14  Cu   2.793761   2.963412   4.236511   4.735150   5.029856
    15  Cl   4.324298   5.039223   6.279158   6.923458   6.944662
    16  C    4.749014   4.640645   6.105072   6.318317   6.770667
    17  C    5.398150   5.207202   6.556267   6.706834   7.382520
    18  C    6.698992   6.272245   7.519972   7.478890   8.386365
    19  H    6.664266   6.009936   7.157556   6.975458   8.023361
    20  H    7.283509   6.856306   8.018654   7.960891   8.951893
    21  H    7.363018   7.024822   8.341585   8.324674   9.146679
    22  N    4.676192   4.383972   5.577901   5.732726   6.502496
    23  H    5.790283   5.851386   7.233947   7.500799   8.031318
    24  H    4.894726   4.284795   5.328888   5.297470   6.307090
    25  H    5.301769   5.104434   6.195198   6.372563   7.155939
    26  O    5.809409   5.712401   7.176084   7.341272   7.759569
    27  H    5.683569   5.656961   7.122075   7.325911   7.583821
    28  O    3.603856   3.592530   5.099454   5.424261   5.683762
    29  O    3.855835   5.226902   6.365733   7.289048   6.532203
    30  O    3.851698   3.847129   4.369598   4.811512   5.288276
    31  H    3.022587   4.463282   5.510991   6.470096   5.623135
    32  H    3.964830   4.245318   4.662540   5.248469   5.465370
    33  H    4.777380   4.664223   5.148385   5.462524   6.115049
    34  H    3.832920   5.067754   6.287584   7.147515   6.611463
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.764336   0.000000
     8  H    3.059654   2.081881   0.000000
     9  H    3.392371   1.008670   2.215045   0.000000
    10  H    2.407613   1.012408   2.880951   1.623310   0.000000
    11  O    3.260639   3.622656   2.730771   4.364830   4.078684
    12  H    3.122609   3.854102   2.569345   4.465482   4.302457
    13  O    3.577699   2.626364   2.986999   3.505892   3.074290
    14  Cu   4.281716   2.074504   3.470183   2.666623   2.491588
    15  Cl   6.170938   4.357781   5.515925   4.950453   4.631807
    16  C    6.568523   3.906674   4.400464   3.712315   4.693859
    17  C    6.828377   4.109850   5.217740   3.918959   4.631461
    18  C    7.840015   5.099599   6.182746   4.656276   5.552297
    19  H    7.557784   4.860627   5.832196   4.230284   5.321922
    20  H    8.216072   5.560657   6.902136   5.169443   5.841276
    21  H    8.726082   5.963706   6.826862   5.519036   6.504124
    22  N    5.688307   3.086702   4.658576   3.039628   3.381902
    23  H    7.422641   4.811093   5.936540   4.790623   5.284116
    24  H    5.483086   2.892631   4.518635   2.577244   3.105217
    25  H    6.149281   3.762446   5.511535   3.820883   3.833584
    26  O    7.734318   5.108782   5.294211   4.809785   5.939772
    27  H    7.768231   5.296518   5.105612   5.027189   6.211112
    28  O    5.606341   3.119206   3.336172   3.096333   4.014151
    29  O    6.422765   5.469150   5.491300   6.210315   5.975415
    30  O    3.832831   2.893860   4.780149   3.611852   2.313423
    31  H    5.570061   4.871864   4.775322   5.664340   5.360094
    32  H    3.993015   3.555329   5.238863   4.385994   3.000028
    33  H    4.596017   3.551519   5.551636   4.099414   2.914570
    34  H    6.303512   5.052278   5.392895   5.768576   5.524067
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960848   0.000000
    13  O    2.172894   2.992635   0.000000
    14  Cu   4.035734   4.671459   2.042123   0.000000
    15  Cl   5.266793   6.120787   3.150309   2.301264   0.000000
    16  C    5.769905   6.231859   4.286113   2.974620   3.750426
    17  C    6.570098   7.090345   4.776388   2.962041   3.498635
    18  C    7.884616   8.310720   6.196783   4.335497   4.940934
    19  H    7.843342   8.151646   6.351051   4.557880   5.601345
    20  H    8.519805   8.982339   6.705362   4.725113   5.142990
    21  H    8.479530   8.913967   6.840675   5.099455   5.446544
    22  N    5.946133   6.462933   4.072702   2.049085   3.135669
    23  H    6.911724   7.540118   4.978591   3.258799   3.013879
    24  H    6.181047   6.569388   4.514904   2.590756   4.079573
    25  H    6.573107   7.149865   4.572591   2.553642   3.078932
    26  O    6.701848   7.113539   5.404574   4.267305   4.761784
    27  H    6.424987   6.784506   5.392129   4.597822   5.151894
    28  O    4.577292   5.030034   3.254392   2.374237   3.546705
    29  O    3.953355   4.862939   2.988675   4.093633   3.273892
    30  O    4.972696   5.537348   3.290865   2.445188   3.495466
    31  H    3.022542   3.944023   2.293582   3.790512   3.497953
    32  H    4.924890   5.556914   3.328230   2.966510   3.567014
    33  H    5.922324   6.473526   4.185760   3.038733   3.829575
    34  H    4.235859   5.162356   2.771263   3.423841   2.325521
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513651   0.000000
    18  C    2.539467   1.522325   0.000000
    19  H    2.818174   2.166158   1.086542   0.000000
    20  H    3.463494   2.142223   1.084983   1.763910   0.000000
    21  H    2.795085   2.156272   1.083214   1.761868   1.759354
    22  N    2.429419   1.472910   2.497023   2.797977   2.718353
    23  H    2.075525   1.087610   2.144889   3.055483   2.481517
    24  H    2.877455   2.046231   2.550224   2.463036   2.743122
    25  H    3.263539   2.031726   2.834038   3.309072   2.669867
    26  O    1.314031   2.362656   2.802782   3.079003   3.825004
    27  H    1.874799   3.205450   3.731863   3.883887   4.771348
    28  O    1.210065   2.405850   3.595830   3.708950   4.453388
    29  O    5.235055   5.863339   7.363635   7.849803   7.893268
    30  O    5.229493   4.720140   5.802063   5.962850   5.786905
    31  H    5.253335   5.927543   7.431885   7.801700   7.984597
    32  H    5.869065   5.429315   6.599625   6.831283   6.579955
    33  H    5.543995   4.781760   5.698032   5.893650   5.506685
    34  H    4.618189   5.072893   6.579417   7.125697   7.043021
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427602   0.000000
    23  H    2.464634   2.069726   0.000000
    24  H    3.590973   1.011345   2.887725   0.000000
    25  H    3.757015   1.009924   2.227256   1.611146   0.000000
    26  O    2.545984   3.603659   2.707269   3.972356   4.351609
    27  H    3.466416   4.298358   3.530521   4.646695   5.112776
    28  O    3.980530   2.704191   2.924416   3.112515   3.613732
    29  O    7.667155   5.733484   5.549757   6.521216   6.060908
    30  O    6.753648   3.335063   4.943987   3.523901   3.192423
    31  H    7.830960   5.630133   5.776770   6.313715   6.027235
    32  H    7.506960   4.122946   5.521847   4.423299   3.927793
    33  H    6.682146   3.367661   4.965828   3.498044   2.973177
    34  H    6.913564   4.929044   4.695916   5.772247   5.184531
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962468   0.000000
    28  O    2.219786   2.305377   0.000000
    29  O    5.936550   5.771103   4.478980   0.000000
    30  O    6.538324   6.976621   4.770470   5.515458   0.000000
    31  H    6.063717   5.871972   4.334417   0.955744   5.109456
    32  H    7.166448   7.554685   5.335560   5.278218   0.956807
    33  H    6.825177   7.370104   5.274893   6.238304   0.956793
    34  H    5.398174   5.375693   3.986526   0.961854   4.880967
                   31         32         33         34
    31  H    0.000000
    32  H    4.869364   0.000000
    33  H    5.920788   1.525553   0.000000
    34  H    1.505381   4.707981   5.525589   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.22D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.454921   -0.080872   -0.733863
      2          6           0       -2.163386   -1.559996   -0.627505
      3          6           0       -3.384504   -2.363935   -0.188345
      4          1           0       -3.126484   -3.416032   -0.159259
      5          1           0       -4.220388   -2.251603   -0.870586
      6          1           0       -3.711932   -2.055592    0.800314
      7          7           0       -1.018662   -1.720796    0.275188
      8          1           0       -1.856186   -1.868207   -1.625089
      9          1           0       -0.452855   -2.497639   -0.031068
     10          1           0       -1.341880   -1.942677    1.208605
     11          8           0       -3.484864    0.314759   -1.427161
     12          1           0       -3.960451   -0.409906   -1.841778
     13          8           0       -1.743351    0.757433   -0.205425
     14         29           0        0.005996    0.056801    0.581446
     15         17           0        0.773860    2.174671    1.051369
     16          6           0        2.250074   -0.312887   -1.335793
     17          6           0        2.876386   -0.431303    0.037106
     18          6           0        4.065913   -1.380202    0.082819
     19          1           0        3.773004   -2.389864   -0.191697
     20          1           0        4.472747   -1.398450    1.088473
     21          1           0        4.842794   -1.049545   -0.595765
     22          7           0        1.827167   -0.778517    1.010783
     23          1           0        3.208588    0.576371    0.276125
     24          1           0        1.756930   -1.784522    1.087190
     25          1           0        2.118409   -0.454779    1.922001
     26          8           0        3.136090   -0.241702   -2.303567
     27          1           0        2.690711   -0.114326   -3.147224
     28          8           0        1.056960   -0.245307   -1.525971
     29          8           0       -1.258408    3.565701   -1.105780
     30          8           0       -0.946867   -0.313341    2.802705
     31          1           0       -1.917454    2.874420   -1.070625
     32          1           0       -1.535546    0.381991    3.095026
     33          1           0       -0.372054   -0.495898    3.545480
     34          1           0       -0.570836    3.249638   -0.512053
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4679987      0.2846875      0.2605938
 Leave Link  202 at Wed May 26 17:43:54 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1965.5067034856 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2589
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.44D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     170
 GePol: Fraction of low-weight points (<1% of avg)   =       6.57%
 GePol: Cavity surface area                          =    343.044 Ang**2
 GePol: Cavity volume                                =    362.130 Ang**3
 Leave Link  301 at Wed May 26 17:43:54 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.99D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  7.68D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 17:43:55 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 17:43:55 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999675   -0.025208    0.002666    0.002534 Ang=  -2.92 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97852998943    
 Leave Link  401 at Wed May 26 17:43:58 2021, MaxMem=  4294967296 cpu:        52.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20108763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   1304.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.48D-15 for   2019    601.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.22D-15 for   2568.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.44D-11 for   2027   2021.
 E= -2900.37778613565    
 DIIS: error= 6.81D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.37778613565     IErMin= 1 ErrMin= 6.81D-03
 ErrMax= 6.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-01 BMatP= 2.11D-01
 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.468 Goal=   None    Shift=    0.000
 Gap=     0.469 Goal=   None    Shift=    0.000
 GapD=    0.468 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.01D-03 MaxDP=6.85D-01              OVMax= 2.81D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.65D-03    CP:  9.58D-01
 E= -2900.40196168076     Delta-E=       -0.024175545112 Rises=F Damp=F
 DIIS: error= 6.35D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40196168076     IErMin= 2 ErrMin= 6.35D-04
 ErrMax= 6.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 2.11D-01
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.35D-03
 Coeff-Com: -0.303D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.301D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.47D-04 MaxDP=1.28D-01 DE=-2.42D-02 OVMax= 9.07D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.82D-04    CP:  9.48D-01  1.13D+00
 E= -2900.40279553361     Delta-E=       -0.000833852851 Rises=F Damp=F
 DIIS: error= 3.07D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40279553361     IErMin= 3 ErrMin= 3.07D-04
 ErrMax= 3.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-04 BMatP= 1.81D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03
 Coeff-Com: -0.157D-01 0.344D+00 0.672D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.157D-01 0.343D+00 0.673D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=2.02D-02 DE=-8.34D-04 OVMax= 5.02D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.38D-04    CP:  9.49D-01  1.12D+00  8.87D-01
 E= -2900.40290345311     Delta-E=       -0.000107919494 Rises=F Damp=F
 DIIS: error= 1.83D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40290345311     IErMin= 4 ErrMin= 1.83D-04
 ErrMax= 1.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 6.93D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03
 Coeff-Com:  0.229D-03-0.118D+00 0.372D+00 0.746D+00
 Coeff-En:   0.000D+00 0.000D+00 0.145D+00 0.855D+00
 Coeff:      0.229D-03-0.118D+00 0.371D+00 0.746D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.23D-02 DE=-1.08D-04 OVMax= 2.13D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.06D-05    CP:  9.49D-01  1.13D+00  1.05D+00  7.21D-01
 E= -2900.40295584984     Delta-E=       -0.000052396730 Rises=F Damp=F
 DIIS: error= 5.80D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40295584984     IErMin= 5 ErrMin= 5.80D-05
 ErrMax= 5.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-06 BMatP= 2.56D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-03-0.606D-01 0.141D+00 0.319D+00 0.600D+00
 Coeff:      0.521D-03-0.606D-01 0.141D+00 0.319D+00 0.600D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.93D-05 MaxDP=4.44D-03 DE=-5.24D-05 OVMax= 4.38D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  9.49D-01  1.13D+00  1.04D+00  8.18D-01  7.28D-01
 E= -2900.40295814118     Delta-E=       -0.000002291337 Rises=F Damp=F
 DIIS: error= 3.93D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40295814118     IErMin= 6 ErrMin= 3.93D-05
 ErrMax= 3.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 8.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-03 0.220D-02-0.302D-01-0.447D-01 0.262D+00 0.811D+00
 Coeff:      0.179D-03 0.220D-02-0.302D-01-0.447D-01 0.262D+00 0.811D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=3.05D-03 DE=-2.29D-06 OVMax= 6.63D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.09D-06    CP:  9.48D-01  1.13D+00  1.05D+00  7.92D-01  8.47D-01
                    CP:  1.02D+00
 E= -2900.40295957937     Delta-E=       -0.000001438191 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40295957937     IErMin= 6 ErrMin= 3.93D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-07 BMatP= 2.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.411D-04 0.145D-01-0.438D-01-0.892D-01-0.289D-01 0.336D+00
 Coeff-Com:  0.811D+00
 Coeff:     -0.411D-04 0.145D-01-0.438D-01-0.892D-01-0.289D-01 0.336D+00
 Coeff:      0.811D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.75D-06 MaxDP=1.30D-03 DE=-1.44D-06 OVMax= 6.10D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.02D-06    CP:  9.48D-01  1.13D+00  1.04D+00  8.11D-01  8.73D-01
                    CP:  1.19D+00  9.59D-01
 E= -2900.40296047026     Delta-E=       -0.000000890897 Rises=F Damp=F
 DIIS: error= 3.31D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40296047026     IErMin= 8 ErrMin= 3.31D-05
 ErrMax= 3.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-07 BMatP= 7.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.724D-04 0.470D-02-0.630D-02-0.181D-01-0.945D-01-0.129D+00
 Coeff-Com:  0.301D+00 0.942D+00
 Coeff:     -0.724D-04 0.470D-02-0.630D-02-0.181D-01-0.945D-01-0.129D+00
 Coeff:      0.301D+00 0.942D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.40D-06 MaxDP=3.38D-04 DE=-8.91D-07 OVMax= 6.73D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.67D-06    CP:  9.48D-01  1.13D+00  1.04D+00  8.08D-01  9.03D-01
                    CP:  1.28D+00  1.17D+00  1.49D+00
 E= -2900.40296125253     Delta-E=       -0.000000782264 Rises=F Damp=F
 DIIS: error= 2.91D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40296125253     IErMin= 9 ErrMin= 2.91D-05
 ErrMax= 2.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 4.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.869D-04-0.189D-01 0.522D-01 0.109D+00 0.792D-01-0.314D+00
 Coeff-Com: -0.110D+01-0.474D+00 0.267D+01
 Coeff:      0.869D-04-0.189D-01 0.522D-01 0.109D+00 0.792D-01-0.314D+00
 Coeff:     -0.110D+01-0.474D+00 0.267D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=9.55D-04 DE=-7.82D-07 OVMax= 1.94D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.63D-06    CP:  9.48D-01  1.13D+00  1.04D+00  8.17D-01  8.99D-01
                    CP:  1.41D+00  1.67D+00  3.00D+00  2.93D+00
 E= -2900.40296279820     Delta-E=       -0.000001545672 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40296279820     IErMin=10 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 2.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.603D-04-0.701D-02 0.152D-01 0.342D-01 0.741D-01 0.743D-02
 Coeff-Com: -0.411D+00-0.660D+00 0.594D+00 0.135D+01
 Coeff:      0.603D-04-0.701D-02 0.152D-01 0.342D-01 0.741D-01 0.743D-02
 Coeff:     -0.411D+00-0.660D+00 0.594D+00 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.24D-06 MaxDP=6.96D-04 DE=-1.55D-06 OVMax= 1.41D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.95D-06    CP:  9.48D-01  1.13D+00  1.05D+00  8.23D-01  9.19D-01
                    CP:  1.48D+00  1.91D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2900.40296328845     Delta-E=       -0.000000490246 Rises=F Damp=F
 DIIS: error= 4.82D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40296328845     IErMin=11 ErrMin= 4.82D-06
 ErrMax= 4.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 8.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-05 0.242D-02-0.889D-02-0.175D-01 0.132D-01 0.104D+00
 Coeff-Com:  0.136D+00-0.183D+00-0.548D+00 0.694D+00 0.806D+00
 Coeff:      0.450D-05 0.242D-02-0.889D-02-0.175D-01 0.132D-01 0.104D+00
 Coeff:      0.136D+00-0.183D+00-0.548D+00 0.694D+00 0.806D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=2.51D-04 DE=-4.90D-07 OVMax= 5.01D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.31D-07    CP:  9.48D-01  1.13D+00  1.05D+00  8.25D-01  9.27D-01
                    CP:  1.52D+00  1.98D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.31D+00
 E= -2900.40296333736     Delta-E=       -0.000000048913 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40296333736     IErMin=12 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 2.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.431D-05 0.161D-02-0.484D-02-0.999D-02-0.218D-02 0.380D-01
 Coeff-Com:  0.901D-01-0.316D-02-0.266D+00 0.137D+00 0.304D+00 0.716D+00
 Coeff:     -0.431D-05 0.161D-02-0.484D-02-0.999D-02-0.218D-02 0.380D-01
 Coeff:      0.901D-01-0.316D-02-0.266D+00 0.137D+00 0.304D+00 0.716D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.57D-07 MaxDP=3.90D-05 DE=-4.89D-08 OVMax= 5.35D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.23D-07    CP:  9.48D-01  1.13D+00  1.05D+00  8.26D-01  9.27D-01
                    CP:  1.52D+00  2.00D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.33D+00  1.01D+00
 E= -2900.40296333897     Delta-E=       -0.000000001615 Rises=F Damp=F
 DIIS: error= 7.98D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40296333897     IErMin=13 ErrMin= 7.98D-07
 ErrMax= 7.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-10 BMatP= 2.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-05 0.283D-03-0.605D-03-0.142D-02-0.253D-02-0.824D-03
 Coeff-Com:  0.160D-01 0.252D-01-0.257D-01-0.467D-01 0.579D-02 0.288D+00
 Coeff-Com:  0.742D+00
 Coeff:     -0.232D-05 0.283D-03-0.605D-03-0.142D-02-0.253D-02-0.824D-03
 Coeff:      0.160D-01 0.252D-01-0.257D-01-0.467D-01 0.579D-02 0.288D+00
 Coeff:      0.742D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.16D-07 MaxDP=2.43D-05 DE=-1.62D-09 OVMax= 1.17D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  9.48D-01  1.13D+00  1.05D+00  8.26D-01  9.27D-01
                    CP:  1.52D+00  2.01D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.34D+00  1.07D+00  1.12D+00
 E= -2900.40296333963     Delta-E=       -0.000000000652 Rises=F Damp=F
 DIIS: error= 7.30D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40296333963     IErMin=14 ErrMin= 7.30D-07
 ErrMax= 7.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 7.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.946D-06-0.463D-03 0.145D-02 0.290D-02 0.340D-03-0.129D-01
 Coeff-Com: -0.252D-01 0.758D-02 0.792D-01-0.554D-01-0.952D-01-0.167D+00
 Coeff-Com:  0.175D+00 0.109D+01
 Coeff:      0.946D-06-0.463D-03 0.145D-02 0.290D-02 0.340D-03-0.129D-01
 Coeff:     -0.252D-01 0.758D-02 0.792D-01-0.554D-01-0.952D-01-0.167D+00
 Coeff:      0.175D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.00D-07 MaxDP=2.60D-05 DE=-6.52D-10 OVMax= 1.71D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.96D-08    CP:  9.48D-01  1.13D+00  1.05D+00  8.26D-01  9.28D-01
                    CP:  1.52D+00  2.01D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.34D+00  1.11D+00  1.45D+00  1.75D+00
 E= -2900.40296334043     Delta-E=       -0.000000000809 Rises=F Damp=F
 DIIS: error= 6.58D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40296334043     IErMin=15 ErrMin= 6.58D-07
 ErrMax= 6.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 3.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-05-0.218D-03 0.505D-03 0.115D-02 0.163D-02-0.494D-03
 Coeff-Com: -0.132D-01-0.127D-01 0.217D-01 0.234D-01-0.122D-01-0.196D+00
 Coeff-Com: -0.444D+00 0.108D+00 0.152D+01
 Coeff:      0.144D-05-0.218D-03 0.505D-03 0.115D-02 0.163D-02-0.494D-03
 Coeff:     -0.132D-01-0.127D-01 0.217D-01 0.234D-01-0.122D-01-0.196D+00
 Coeff:     -0.444D+00 0.108D+00 0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=2.90D-05 DE=-8.09D-10 OVMax= 2.73D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.20D-08    CP:  9.48D-01  1.13D+00  1.05D+00  8.26D-01  9.30D-01
                    CP:  1.51D+00  2.01D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.35D+00  1.14D+00  1.84D+00  2.80D+00  2.41D+00
 E= -2900.40296334157     Delta-E=       -0.000000001133 Rises=F Damp=F
 DIIS: error= 5.30D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40296334157     IErMin=16 ErrMin= 5.30D-07
 ErrMax= 5.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 2.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05 0.600D-03-0.190D-02-0.374D-02-0.332D-03 0.180D-01
 Coeff-Com:  0.306D-01-0.962D-02-0.106D+00 0.787D-01 0.130D+00 0.195D+00
 Coeff-Com: -0.319D+00-0.146D+01 0.148D+00 0.230D+01
 Coeff:     -0.102D-05 0.600D-03-0.190D-02-0.374D-02-0.332D-03 0.180D-01
 Coeff:      0.306D-01-0.962D-02-0.106D+00 0.787D-01 0.130D+00 0.195D+00
 Coeff:     -0.319D+00-0.146D+01 0.148D+00 0.230D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.18D-07 MaxDP=3.53D-05 DE=-1.13D-09 OVMax= 5.87D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.43D-07    CP:  9.48D-01  1.13D+00  1.05D+00  8.26D-01  9.32D-01
                    CP:  1.51D+00  2.01D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.36D+00  1.18D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2900.40296334319     Delta-E=       -0.000000001622 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40296334319     IErMin=17 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-11 BMatP= 1.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-06 0.134D-03-0.367D-03-0.723D-03-0.802D-03 0.196D-02
 Coeff-Com:  0.665D-02 0.581D-02-0.181D-01-0.249D-02 0.160D-01 0.893D-01
 Coeff-Com:  0.148D+00-0.142D+00-0.619D+00 0.193D+00 0.132D+01
 Coeff:     -0.656D-06 0.134D-03-0.367D-03-0.723D-03-0.802D-03 0.196D-02
 Coeff:      0.665D-02 0.581D-02-0.181D-01-0.249D-02 0.160D-01 0.893D-01
 Coeff:      0.148D+00-0.142D+00-0.619D+00 0.193D+00 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=2.44D-05 DE=-1.62D-09 OVMax= 2.91D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.76D-08    CP:  9.48D-01  1.13D+00  1.05D+00  8.26D-01  9.33D-01
                    CP:  1.50D+00  2.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.37D+00  1.21D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.57D+00
 E= -2900.40296334352     Delta-E=       -0.000000000336 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40296334352     IErMin=18 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 5.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-06-0.206D-03 0.668D-03 0.133D-02-0.212D-03-0.674D-02
 Coeff-Com: -0.109D-01 0.680D-02 0.380D-01-0.340D-01-0.496D-01-0.536D-01
 Coeff-Com:  0.182D+00 0.573D+00-0.267D+00-0.905D+00 0.433D+00 0.109D+01
 Coeff:      0.213D-06-0.206D-03 0.668D-03 0.133D-02-0.212D-03-0.674D-02
 Coeff:     -0.109D-01 0.680D-02 0.380D-01-0.340D-01-0.496D-01-0.536D-01
 Coeff:      0.182D+00 0.573D+00-0.267D+00-0.905D+00 0.433D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=8.50D-06 DE=-3.36D-10 OVMax= 1.38D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.54D-08    CP:  9.48D-01  1.13D+00  1.05D+00  8.27D-01  9.33D-01
                    CP:  1.50D+00  2.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.37D+00  1.23D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.82D+00  1.57D+00
 E= -2900.40296334356     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 3.83D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40296334356     IErMin=19 ErrMin= 3.83D-08
 ErrMax= 3.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 1.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-06-0.835D-04 0.252D-03 0.498D-03 0.185D-03-0.204D-02
 Coeff-Com: -0.427D-02-0.220D-04 0.134D-01-0.706D-02-0.155D-01-0.356D-01
 Coeff-Com:  0.329D-02 0.169D+00 0.974D-01-0.258D+00-0.244D+00 0.259D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.224D-06-0.835D-04 0.252D-03 0.498D-03 0.185D-03-0.204D-02
 Coeff:     -0.427D-02-0.220D-04 0.134D-01-0.706D-02-0.155D-01-0.356D-01
 Coeff:      0.329D-02 0.169D+00 0.974D-01-0.258D+00-0.244D+00 0.259D+00
 Coeff:      0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.29D-08 MaxDP=3.28D-06 DE=-3.91D-11 OVMax= 4.16D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  9.48D-01  1.13D+00  1.05D+00  8.27D-01  9.33D-01
                    CP:  1.50D+00  2.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.37D+00  1.23D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.77D+00  1.39D+00
 E= -2900.40296334364     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40296334364     IErMin=20 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 4.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.986D-08 0.374D-04-0.123D-03-0.251D-03 0.102D-03 0.136D-02
 Coeff-Com:  0.203D-02-0.182D-02-0.736D-02 0.761D-02 0.101D-01 0.718D-02
 Coeff-Com: -0.476D-01-0.120D+00 0.927D-01 0.189D+00-0.169D+00-0.245D+00
 Coeff-Com:  0.205D+00 0.107D+01
 Coeff:     -0.986D-08 0.374D-04-0.123D-03-0.251D-03 0.102D-03 0.136D-02
 Coeff:      0.203D-02-0.182D-02-0.736D-02 0.761D-02 0.101D-01 0.718D-02
 Coeff:     -0.476D-01-0.120D+00 0.927D-01 0.189D+00-0.169D+00-0.245D+00
 Coeff:      0.205D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=1.35D-06 DE=-7.91D-11 OVMax= 1.38D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40296334368     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40296334368     IErMin=20 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-13 BMatP= 1.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-04-0.820D-04-0.164D-03-0.202D-04 0.725D-03 0.139D-02
 Coeff-Com: -0.369D-03-0.451D-02 0.311D-02 0.558D-02 0.981D-02-0.931D-02
 Coeff-Com: -0.621D-01-0.680D-02 0.961D-01 0.288D-01-0.105D+00-0.215D+00
 Coeff-Com:  0.189D+00 0.107D+01
 Coeff:      0.263D-04-0.820D-04-0.164D-03-0.202D-04 0.725D-03 0.139D-02
 Coeff:     -0.369D-03-0.451D-02 0.311D-02 0.558D-02 0.981D-02-0.931D-02
 Coeff:     -0.621D-01-0.680D-02 0.961D-01 0.288D-01-0.105D+00-0.215D+00
 Coeff:      0.189D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=1.34D-06 DE=-3.82D-11 OVMax= 7.00D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.75D-09    CP:  1.00D+00
 E= -2900.40296334362     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40296334368     IErMin=20 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 3.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-05 0.531D-05-0.388D-04-0.150D-03 0.122D-04 0.411D-03
 Coeff-Com:  0.516D-03-0.122D-02-0.116D-02 0.531D-03 0.997D-02 0.188D-01
 Coeff-Com: -0.235D-01-0.337D-01 0.430D-01 0.593D-01-0.572D-01-0.310D+00
 Coeff-Com: -0.717D-01 0.137D+01
 Coeff:      0.268D-05 0.531D-05-0.388D-04-0.150D-03 0.122D-04 0.411D-03
 Coeff:      0.516D-03-0.122D-02-0.116D-02 0.531D-03 0.997D-02 0.188D-01
 Coeff:     -0.235D-01-0.337D-01 0.430D-01 0.593D-01-0.572D-01-0.310D+00
 Coeff:     -0.717D-01 0.137D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.20D-09 MaxDP=7.21D-07 DE= 6.46D-11 OVMax= 7.47D-07

 Error on total polarization charges =  0.01413
 SCF Done:  E(UBHandHLYP) =  -2900.40296334     A.U. after   22 cycles
            NFock= 22  Conv=0.72D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890747292434D+03 PE=-1.079751877227D+04 EE= 3.040861813003D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 17:49:01 2021, MaxMem=  4294967296 cpu:      4795.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.11685157D+03


 **** Warning!!: The largest beta MO coefficient is  0.11618975D+03

 Leave Link  801 at Wed May 26 17:49:01 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 17:49:01 2021, MaxMem=  4294967296 cpu:        10.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 17:49:02 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 17:56:22 2021, MaxMem=  4294967296 cpu:      7003.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 1.93D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.13D+01 4.03D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.42D-01 9.74D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.72D-03 4.69D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.72D-05 6.26D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.46D-07 2.71D-05.
     97 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.17D-09 2.87D-06.
     37 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.81D-11 2.20D-07.
      4 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.33D-13 1.47D-08.
      3 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 3.89D-15 3.03D-09.
      1 vectors produced by pass 10 Test12= 5.85D-14 1.00D-09 XBig12= 2.25D-16 1.04D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   754 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.84 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 18:29:20 2021, MaxMem=  4294967296 cpu:     31604.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Wed May 26 18:29:32 2021, MaxMem=  4294967296 cpu:       197.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 18:29:32 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 18:34:54 2021, MaxMem=  4294967296 cpu:      5143.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.49010436D-01-7.49899473D+00 9.40318674D-01
 Polarizability= 1.90143169D+02 5.59711286D+00 1.71264102D+02
                 9.88147864D+00 2.88258003D+00 1.63111421D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000618074   -0.000664472   -0.000417671
      2        6           0.000151961    0.000291464    0.000047796
      3        6          -0.000102165   -0.000138348    0.000587791
      4        1           0.000168955   -0.000211540   -0.000060529
      5        1          -0.000065963   -0.000978271   -0.000810368
      6        1          -0.000028137   -0.000091176   -0.000096849
      7        7          -0.000092630    0.000154402    0.000556892
      8        1          -0.000107064   -0.000668111    0.000308195
      9        1           0.000235552    0.000329020   -0.000192670
     10        1           0.000288120   -0.000263228   -0.000013619
     11        8           0.000868006   -0.000182320   -0.000166962
     12        1          -0.000361676    0.002202422    0.000528901
     13        8          -0.000760129   -0.000065093   -0.000166042
     14       29           0.000300342   -0.000214189    0.000320483
     15       17           0.000216408   -0.000303838   -0.000267289
     16        6           0.000182722   -0.000073592   -0.000058279
     17        6           0.000076340    0.000157113    0.000146625
     18        6          -0.000012407   -0.000046051    0.000004213
     19        1          -0.000057256   -0.000055871    0.000019159
     20        1           0.000039922    0.000007636   -0.000062760
     21        1          -0.000014205   -0.000039848   -0.000022131
     22        7          -0.000028665    0.000005825    0.000105078
     23        1          -0.000014196    0.000009601   -0.000077398
     24        1          -0.000065213   -0.000051338   -0.000154463
     25        1          -0.000052805   -0.000074043    0.000123625
     26        8          -0.000110377   -0.000027993   -0.000013444
     27        1          -0.000031375   -0.000061577    0.000000274
     28        8          -0.000117742   -0.000101340   -0.000008391
     29        8           0.000093093    0.000579285    0.000036486
     30        8          -0.000120258   -0.000088056   -0.000026908
     31        1           0.000280399   -0.000269104   -0.000087995
     32        1           0.000028683    0.000093999   -0.000048952
     33        1          -0.000108537    0.000105984    0.000033501
     34        1          -0.000061629    0.000732650   -0.000066299
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002202422 RMS     0.000355828
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 18:34:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004512175 RMS     0.000655044
 Search for a local minimum.
 Step number  10 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .65504D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0 -1  1  0  0  1  0
     Eigenvalues ---   -0.00418   0.00012   0.00040   0.00077   0.00115
     Eigenvalues ---    0.00197   0.00207   0.00283   0.00287   0.00294
     Eigenvalues ---    0.00361   0.00418   0.00693   0.00875   0.00953
     Eigenvalues ---    0.01009   0.01128   0.01256   0.01345   0.01599
     Eigenvalues ---    0.01700   0.01984   0.02308   0.02631   0.02907
     Eigenvalues ---    0.02932   0.03125   0.03268   0.03663   0.03850
     Eigenvalues ---    0.03940   0.03995   0.04222   0.04588   0.04662
     Eigenvalues ---    0.04782   0.04863   0.04884   0.04901   0.05058
     Eigenvalues ---    0.05526   0.05831   0.05988   0.06221   0.06388
     Eigenvalues ---    0.06767   0.07366   0.08624   0.09707   0.10644
     Eigenvalues ---    0.12902   0.13355   0.13633   0.14279   0.14896
     Eigenvalues ---    0.15596   0.15873   0.15957   0.16800   0.17636
     Eigenvalues ---    0.18026   0.19971   0.20603   0.23438   0.24574
     Eigenvalues ---    0.25953   0.27597   0.29214   0.30436   0.31143
     Eigenvalues ---    0.33729   0.34041   0.35689   0.35881   0.35945
     Eigenvalues ---    0.36112   0.36218   0.36330   0.36627   0.37045
     Eigenvalues ---    0.37272   0.42038   0.47145   0.47872   0.48058
     Eigenvalues ---    0.48878   0.50919   0.55175   0.55290   0.55690
     Eigenvalues ---    0.57125   0.57811   0.58173   0.63376   0.81282
     Eigenvalues ---    0.90632
 Eigenvalue     1 is  -4.18D-03 should be greater than     0.000000 Eigenvector:
                          D4        D6        D1        D25       D5
   1                    0.30188   0.27580   0.26754  -0.26156   0.24211
                          D3        D28       D24       D2        D23
   1                    0.24147  -0.24045  -0.21493   0.20778  -0.20156
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.18382924D-03 EMin=-4.18029170D-03
 I=     1 Eig=   -4.18D-03 Dot1=  6.21D-05
 I=     1 Stepn=  5.30D-01 RXN=   5.30D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  6.21D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.30D-01 in eigenvector direction(s).  Step.Grad=  1.03D-04.
 Quintic linear search produced a step of -0.79621.
 Iteration  1 RMS(Cart)=  0.16487570 RMS(Int)=  0.01144332
 Iteration  2 RMS(Cart)=  0.02656251 RMS(Int)=  0.00090299
 Iteration  3 RMS(Cart)=  0.00050061 RMS(Int)=  0.00086017
 Iteration  4 RMS(Cart)=  0.00000030 RMS(Int)=  0.00086017
 ITry= 1 IFail=0 DXMaxC= 8.74D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85600   0.00200   0.00433   0.00170   0.00607   2.86207
    R2        2.46243   0.00061  -0.00058  -0.00107  -0.00165   2.46078
    R3        2.30541   0.00000   0.00039   0.00032   0.00162   2.30703
    R4        2.88473   0.00044  -0.00300  -0.00406  -0.00706   2.87768
    R5        2.77159   0.00051   0.00113  -0.00321  -0.00296   2.76863
    R6        2.05671  -0.00016   0.00046   0.00036   0.00082   2.05753
    R7        2.04783   0.00022   0.00089  -0.00059   0.00030   2.04813
    R8        2.04996   0.00020   0.00106   0.00091   0.00197   2.05193
    R9        2.05253  -0.00010  -0.00020  -0.00283  -0.00303   2.04950
   R10        1.90611  -0.00011   0.00010   0.00030   0.00040   1.90651
   R11        1.91317  -0.00006  -0.00016   0.00050   0.00077   1.91394
   R12        3.92024  -0.00035  -0.00599  -0.00841  -0.01539   3.90485
   R13        4.37174   0.00006   0.10022   0.08241   0.18307   4.55480
   R14        1.81574  -0.00127  -0.00170   0.00008  -0.00162   1.81412
   R15        3.85905  -0.00017  -0.00429   0.00623   0.00277   3.86183
   R16        4.34876   0.00070   0.00004  -0.00479  -0.00475   4.34401
   R17        3.87221   0.00004   0.00072   0.00429   0.00502   3.87723
   R18        4.62074   0.00001  -0.03376  -0.03583  -0.07002   4.55071
   R19        4.39460   0.00066   0.00100   0.00050   0.00150   4.39610
   R20        2.86039   0.00003   0.00024   0.00070   0.00093   2.86132
   R21        2.48316  -0.00009   0.00035   0.00037   0.00072   2.48388
   R22        2.28669   0.00008  -0.00016  -0.00026  -0.00041   2.28628
   R23        2.87678   0.00007   0.00011   0.00041   0.00052   2.87730
   R24        2.78340  -0.00001  -0.00021  -0.00018  -0.00039   2.78301
   R25        2.05528  -0.00002  -0.00005   0.00001  -0.00004   2.05525
   R26        2.05327   0.00006   0.00006   0.00020   0.00026   2.05353
   R27        2.05032  -0.00005   0.00004  -0.00001   0.00003   2.05035
   R28        2.04698   0.00000  -0.00004  -0.00006  -0.00010   2.04688
   R29        1.91116   0.00008   0.00002  -0.00015  -0.00013   1.91103
   R30        1.90848   0.00009   0.00007  -0.00005   0.00003   1.90851
   R31        1.81880  -0.00001  -0.00003  -0.00001  -0.00004   1.81876
   R32        1.80609  -0.00008  -0.00034  -0.00021  -0.00056   1.80554
   R33        1.81764   0.00001   0.00013   0.00005   0.00017   1.81781
   R34        1.80810   0.00004   0.00019   0.00015   0.00034   1.80845
   R35        1.80808  -0.00007   0.00001   0.00008   0.00009   1.80817
    A1        2.07951   0.00451   0.01521   0.00069   0.01766   2.09718
    A2        2.12882  -0.00079  -0.00810  -0.00366  -0.01554   2.11328
    A3        2.07470  -0.00372  -0.00732   0.00268  -0.00290   2.07180
    A4        1.96206   0.00158   0.02099   0.02119   0.04395   2.00601
    A5        1.87672  -0.00071  -0.00761  -0.00370  -0.01612   1.86059
    A6        1.84118   0.00022  -0.00428  -0.01582  -0.01946   1.82171
    A7        1.97093  -0.00055  -0.00023   0.01579   0.01727   1.98820
    A8        1.91807  -0.00063  -0.00391  -0.01280  -0.01725   1.90082
    A9        1.88892   0.00011  -0.00633  -0.00749  -0.01359   1.87533
   A10        1.90558  -0.00052  -0.00477   0.00210  -0.00271   1.90287
   A11        1.96159   0.00033  -0.00038  -0.00537  -0.00579   1.95580
   A12        1.93210   0.00029   0.00509   0.01103   0.01609   1.94820
   A13        1.87641  -0.00033  -0.00796  -0.00910  -0.01712   1.85929
   A14        1.89965   0.00005  -0.00089  -0.00290  -0.00381   1.89584
   A15        1.88681   0.00017   0.00846   0.00366   0.01209   1.89890
   A16        1.91280  -0.00022  -0.00337  -0.00207  -0.00443   1.90837
   A17        1.92016  -0.00028  -0.00008   0.00592   0.00697   1.92713
   A18        1.96322   0.00082  -0.00566  -0.00900  -0.01900   1.94422
   A19        1.86526   0.00023  -0.00031   0.00398   0.00346   1.86872
   A20        2.01274  -0.00063  -0.00909  -0.01692  -0.02546   1.98728
   A21        1.78173   0.00008   0.02047   0.02148   0.04318   1.82491
   A22        2.01134  -0.00007  -0.03883  -0.03945  -0.07868   1.93266
   A23        1.97341   0.00330   0.01287  -0.00815   0.00472   1.97813
   A24        2.01617   0.00099   0.00584  -0.00022   0.00136   2.01753
   A25        1.38369  -0.00030  -0.00363  -0.00121  -0.00485   1.37884
   A26        1.69170  -0.00022  -0.00093  -0.00965  -0.01006   1.68164
   A27        1.38159   0.00003   0.02091   0.01662   0.03738   1.41897
   A28        1.61958   0.00066  -0.00319  -0.00015  -0.00127   1.61832
   A29        1.63900  -0.00027  -0.02480  -0.03703  -0.06176   1.57724
   A30        1.60663  -0.00020   0.00049  -0.00019   0.00128   1.60791
   A31        1.65473   0.00013   0.00952   0.02223   0.03209   1.68682
   A32        1.66524   0.00001   0.00137  -0.00051   0.00090   1.66614
   A33        1.66613   0.00413  -0.01878  -0.00962  -0.02846   1.63767
   A34        1.97496   0.00018  -0.00025  -0.00067  -0.00091   1.97405
   A35        2.15904  -0.00013   0.00046   0.00078   0.00124   2.16028
   A36        2.14844  -0.00005  -0.00020  -0.00009  -0.00029   2.14815
   A37        1.98157  -0.00005   0.00004  -0.00111  -0.00106   1.98051
   A38        1.89999  -0.00023   0.00029   0.00014   0.00043   1.90041
   A39        1.82682   0.00013  -0.00010   0.00091   0.00081   1.82763
   A40        1.97124   0.00008  -0.00056  -0.00130  -0.00186   1.96938
   A41        1.90948  -0.00002   0.00015   0.00046   0.00061   1.91008
   A42        1.86577   0.00011   0.00023   0.00121   0.00144   1.86720
   A43        1.94012  -0.00003  -0.00002  -0.00029  -0.00031   1.93981
   A44        1.90849   0.00005  -0.00015   0.00006  -0.00009   1.90840
   A45        1.92978   0.00003   0.00038   0.00063   0.00101   1.93080
   A46        1.89614  -0.00001   0.00001  -0.00013  -0.00012   1.89602
   A47        1.89518   0.00000  -0.00024  -0.00048  -0.00073   1.89445
   A48        1.89321  -0.00003   0.00002   0.00022   0.00023   1.89345
   A49        1.98068  -0.00009   0.00423   0.00704   0.01129   1.99197
   A50        1.93864   0.00010  -0.00099  -0.00274  -0.00378   1.93487
   A51        1.89091  -0.00008  -0.00294  -0.00248  -0.00546   1.88545
   A52        1.91124  -0.00018  -0.00031  -0.00195  -0.00216   1.90907
   A53        1.89173   0.00025   0.00031   0.00131   0.00154   1.89328
   A54        1.84494   0.00001  -0.00065  -0.00169  -0.00235   1.84259
   A55        1.91849  -0.00004  -0.00033  -0.00012  -0.00045   1.91804
   A56        1.80550  -0.00042   0.00360   0.00236   0.00596   1.81146
   A57        1.10088  -0.00007  -0.00137   0.00163  -0.00041   1.10047
   A58        2.23610   0.00016   0.05622   0.00352   0.05895   2.29505
   A59        2.09802  -0.00010  -0.05095  -0.00490  -0.05482   2.04320
   A60        1.99028   0.00006  -0.00695   0.00149  -0.00542   1.98486
   A61        2.09439  -0.00002   0.00552   0.00069   0.00636   2.10074
   A62        1.84534  -0.00004  -0.00002  -0.00048  -0.00058   1.84476
   A63        3.00328   0.00037  -0.00682  -0.00136  -0.00612   2.99716
   A64        3.07540  -0.00051  -0.00456  -0.01086  -0.01492   3.06048
   A65        2.95733   0.00042   0.02693   0.01437   0.04131   2.99864
   A66        3.02292   0.00022   0.03421   0.04484   0.07919   3.10211
   A67        2.96100   0.00016   0.02555   0.03872   0.06426   3.02525
   A68        3.06563   0.00016  -0.00004  -0.01070  -0.01074   3.05490
    D1       -0.89496  -0.00007   0.08958   0.14189   0.23171  -0.66325
    D2       -3.07493   0.00009   0.08121   0.11019   0.19093  -2.88401
    D3        1.19526   0.00018   0.09382   0.12806   0.22220   1.41747
    D4        2.26533  -0.00002   0.09988   0.16010   0.25979   2.52512
    D5        0.08536   0.00014   0.09151   0.12840   0.21900   0.30436
    D6       -1.92763   0.00023   0.10412   0.14627   0.25028  -1.67735
    D7       -0.03225   0.00049   0.04325   0.07638   0.11955   0.08730
    D8        3.09123   0.00047   0.03324   0.05867   0.09199  -3.09997
    D9        0.15602  -0.00017  -0.05857  -0.08693  -0.14465   0.01137
   D10       -2.96692  -0.00021  -0.04870  -0.06874  -0.11719  -3.08411
   D11        3.11115   0.00044   0.05019  -0.01053   0.04057  -3.13147
   D12        1.03071   0.00099   0.06348   0.00282   0.06719   1.09790
   D13       -1.08110   0.00034   0.04919  -0.00598   0.04411  -1.03699
   D14       -1.04474   0.00027   0.05599   0.01240   0.06754  -0.97721
   D15       -3.12518   0.00083   0.06928   0.02575   0.09415  -3.03103
   D16        1.04620   0.00018   0.05500   0.01695   0.07108   1.11727
   D17        1.06619  -0.00041   0.04504   0.00439   0.04942   1.11561
   D18       -1.01424   0.00014   0.05832   0.01775   0.07603  -0.93821
   D19       -3.12605  -0.00050   0.04404   0.00895   0.05296  -3.07310
   D20       -2.53796   0.00026  -0.05780  -0.07185  -0.12859  -2.66655
   D21        1.69917   0.00028  -0.05538  -0.07894  -0.13426   1.56491
   D22       -0.27438  -0.00011  -0.07715  -0.10367  -0.18036  -0.45474
   D23        1.57058  -0.00086  -0.07892  -0.10689  -0.18523   1.38535
   D24       -0.47547  -0.00084  -0.07650  -0.11398  -0.19090  -0.66638
   D25       -2.44902  -0.00123  -0.09827  -0.13871  -0.23700  -2.68603
   D26       -0.55684   0.00022  -0.06945  -0.09570  -0.16494  -0.72178
   D27       -2.60290   0.00024  -0.06703  -0.10279  -0.17061  -2.77350
   D28        1.70674  -0.00015  -0.08880  -0.12752  -0.21671   1.49003
   D29       -1.97492  -0.00061  -0.01544  -0.00779  -0.01981  -1.99473
   D30        2.23284  -0.00032  -0.01119  -0.01087  -0.02038   2.21246
   D31        0.11284   0.00025  -0.01082  -0.00390  -0.01451   0.09833
   D32        0.28109   0.00009   0.04411   0.05631   0.10020   0.38129
   D33       -2.67991  -0.00008   0.01857   0.01759   0.03594  -2.64397
   D34        1.95896  -0.00013   0.01476   0.01455   0.02951   1.98847
   D35        2.49212  -0.00003   0.02678   0.03061   0.05711   2.54923
   D36       -0.46888  -0.00020   0.00123  -0.00811  -0.00715  -0.47602
   D37       -2.11319  -0.00025  -0.00258  -0.01114  -0.01358  -2.12677
   D38       -1.77615   0.00000   0.03490   0.04100   0.07586  -1.70028
   D39        1.54604  -0.00017   0.00936   0.00229   0.01161   1.55765
   D40       -0.09827  -0.00022   0.00555  -0.00075   0.00517  -0.09310
   D41       -0.12477   0.00006  -0.00796   0.01705   0.00883  -0.11594
   D42        2.12002  -0.00004  -0.03869  -0.02624  -0.06375   2.05627
   D43       -2.13584  -0.00004  -0.02062  -0.00490  -0.02514  -2.16097
   D44       -0.10496  -0.00023   0.00988   0.00361   0.01337  -0.09159
   D45        1.64901  -0.00025  -0.02184   0.00542  -0.01633   1.63267
   D46       -2.03677  -0.00021  -0.01317   0.00049  -0.01220  -2.04898
   D47       -0.24272   0.00002   0.00591   0.01419   0.02031  -0.22241
   D48        3.01755  -0.00020  -0.02830  -0.03065  -0.05888   2.95868
   D49       -1.60726  -0.00003  -0.02023  -0.01038  -0.02999  -1.63724
   D50        1.75823  -0.00038  -0.02148  -0.02966  -0.05095   1.70728
   D51       -0.34239  -0.00010  -0.02925  -0.03853  -0.06694  -0.40933
   D52       -2.40325   0.00000  -0.01931  -0.02243  -0.04104  -2.44429
   D53       -0.39525  -0.00035  -0.05159  -0.04005  -0.09192  -0.48717
   D54        2.57583  -0.00015  -0.02872  -0.00451  -0.03385   2.54198
   D55       -2.03869  -0.00015  -0.02686  -0.00405  -0.03131  -2.07001
   D56        2.03569  -0.00029  -0.03009  -0.04712  -0.07738   1.95831
   D57       -0.12662  -0.00006  -0.03210  -0.04771  -0.08009  -0.20670
   D58       -2.14570  -0.00009  -0.02906  -0.04270  -0.07203  -2.21773
   D59       -1.19790  -0.00016   0.00079  -0.00879  -0.00788  -1.20578
   D60        2.92298   0.00007  -0.00122  -0.00938  -0.01059   2.91240
   D61        0.90390   0.00004   0.00182  -0.00437  -0.00253   0.90137
   D62       -2.85647  -0.00027  -0.00889  -0.03110  -0.04032  -2.89679
   D63        1.26441  -0.00005  -0.01090  -0.03169  -0.04303   1.22138
   D64       -0.75467  -0.00007  -0.00786  -0.02668  -0.03497  -0.78964
   D65        0.04711   0.00011  -0.00380  -0.00077  -0.00468   0.04243
   D66       -2.08416  -0.00004  -0.06967  -0.00466  -0.07338  -2.15754
   D67        1.98444  -0.00004  -0.06774  -0.00618  -0.07305   1.91139
   D68        1.41357  -0.00014  -0.00084   0.00757   0.00443   1.41800
   D69       -0.71770  -0.00029  -0.06672   0.00369  -0.06427  -0.78197
   D70       -2.93228  -0.00028  -0.06478   0.00217  -0.06395  -2.99623
   D71        3.03919   0.00051  -0.00581   0.00578  -0.00181   3.03739
   D72        0.90793   0.00037  -0.07168   0.00190  -0.07050   0.83742
   D73       -1.30665   0.00037  -0.06975   0.00038  -0.07018  -1.37684
   D74       -1.62910   0.00033  -0.00423   0.00774   0.00279  -1.62631
   D75        2.52282   0.00018  -0.07011   0.00386  -0.06591   2.45691
   D76        0.30824   0.00018  -0.06817   0.00234  -0.06558   0.24265
   D77        0.45498  -0.00054   0.05799   0.04816   0.10615   0.56113
   D78       -0.73022   0.00003   0.00437   0.00316   0.00753  -0.72269
   D79       -2.94217   0.00015   0.00484   0.00560   0.01045  -2.93173
   D80        1.35107   0.00005   0.00451   0.00371   0.00822   1.35929
   D81        2.45191  -0.00012   0.00392   0.00254   0.00647   2.45837
   D82        0.23996   0.00000   0.00440   0.00498   0.00938   0.24934
   D83       -1.74999  -0.00010   0.00406   0.00309   0.00715  -1.74283
   D84       -3.08203  -0.00012  -0.00100  -0.00163  -0.00263  -3.08466
   D85        0.01931   0.00002  -0.00054  -0.00099  -0.00153   0.01778
   D86       -1.06780   0.00011   0.00033   0.00138   0.00171  -1.06608
   D87        3.12194   0.00011   0.00043   0.00169   0.00212   3.12406
   D88        1.03853   0.00010   0.00027   0.00100   0.00127   1.03979
   D89        1.10620  -0.00018   0.00030  -0.00039  -0.00009   1.10611
   D90       -0.98725  -0.00018   0.00040  -0.00008   0.00032  -0.98694
   D91       -3.07066  -0.00019   0.00024  -0.00078  -0.00054  -3.07120
   D92       -3.10118  -0.00001   0.00033   0.00061   0.00094  -3.10024
   D93        1.08855   0.00000   0.00043   0.00092   0.00135   1.08990
   D94       -0.99486  -0.00001   0.00027   0.00023   0.00050  -0.99436
   D95       -0.59551  -0.00016  -0.00334   0.00071  -0.00265  -0.59817
   D96        1.58163  -0.00023  -0.00178   0.00076  -0.00101   1.58062
   D97       -2.69685  -0.00018  -0.00255  -0.00157  -0.00411  -2.70096
   D98       -2.81337   0.00003  -0.00321   0.00303  -0.00020  -2.81357
   D99       -0.63623  -0.00004  -0.00165   0.00307   0.00144  -0.63478
   D100       1.36848   0.00001  -0.00241   0.00075  -0.00166   1.36682
   D101       1.36884  -0.00006  -0.00321   0.00243  -0.00080   1.36804
   D102      -2.73720  -0.00013  -0.00165   0.00248   0.00085  -2.73635
   D103      -0.73250  -0.00008  -0.00241   0.00015  -0.00225  -0.73475
         Item               Value     Threshold  Converged?
 Maximum Force            0.004512     0.000450     NO 
 RMS     Force            0.000655     0.000300     NO 
 Maximum Displacement     0.873707     0.001800     NO 
 RMS     Displacement     0.176247     0.001200     NO 
 Predicted change in Energy=-2.805957D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 18:34:54 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.300523    0.708738   -0.729662
      2          6           0       -2.236997   -0.776900   -1.017205
      3          6           0       -3.586628   -1.480898   -1.059683
      4          1           0       -3.429498   -2.534282   -1.260599
      5          1           0       -4.217811   -1.104710   -1.859137
      6          1           0       -4.118142   -1.383168   -0.119371
      7          7           0       -1.297963   -1.350748   -0.050031
      8          1           0       -1.773775   -0.842402   -2.000372
      9          1           0       -0.880544   -2.181397   -0.441982
     10          1           0       -1.785720   -1.632017    0.791856
     11          8           0       -3.258608    1.432312   -1.233854
     12          1           0       -3.914357    0.917103   -1.709395
     13          8           0       -1.436246    1.259894   -0.066583
     14         29           0        0.076464    0.053072    0.590341
     15         17           0        1.344794    1.838365    1.289149
     16          6           0        2.255432   -0.766301   -1.295082
     17          6           0        2.747064   -1.155189    0.083213
     18          6           0        3.628576   -2.396657    0.084797
     19          1           0        3.087628   -3.261954   -0.288715
     20          1           0        3.956138   -2.603534    1.098268
     21          1           0        4.503914   -2.243885   -0.534623
     22          7           0        1.589660   -1.274841    0.985965
     23          1           0        3.326626   -0.299304    0.421473
     24          1           0        1.247477   -2.226307    0.968639
     25          1           0        1.904409   -1.117103    1.932553
     26          8           0        3.179251   -0.879604   -2.223197
     27          1           0        2.834116   -0.573654   -3.067935
     28          8           0        1.141204   -0.351775   -1.519565
     29          8           0       -0.086129    3.833000   -0.884397
     30          8           0       -1.084416   -0.295648    2.671171
     31          1           0       -0.944574    3.413535   -0.882380
     32          1           0       -1.445808    0.505689    3.049437
     33          1           0       -0.654891   -0.752313    3.394019
     34          1           0        0.431270    3.299303   -0.273819
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514542   0.000000
     3  C    2.560759   1.522800   0.000000
     4  H    3.474717   2.137684   1.083825   0.000000
     5  H    2.870592   2.177139   1.085834   1.738782   0.000000
     6  H    2.837651   2.170800   1.084548   1.761163   1.764726
     7  N    2.389248   1.465098   2.504860   2.722071   3.443677
     8  H    2.073211   1.088799   2.139862   2.480150   2.462127
     9  H    3.232952   2.035548   2.862716   2.700339   3.782186
    10  H    2.838868   2.051237   2.587335   2.780047   3.636053
    11  O    1.302189   2.443613   2.936788   3.970364   2.783438
    12  H    1.899408   2.482400   2.505980   3.514052   2.049935
    13  O    1.220828   2.386087   3.622475   4.449101   4.067149
    14  Cu   2.796850   2.936862   4.300452   4.734147   5.077519
    15  Cl   4.317406   4.998811   6.391670   6.958098   7.036759
    16  C    4.822050   4.501028   5.890308   5.953603   6.506578
    17  C    5.441794   5.118094   6.444218   6.469749   7.230819
    18  C    6.742480   6.184090   7.362582   7.186476   8.186195
    19  H    6.707683   5.920965   6.950702   6.629254   7.777492
    20  H    7.311517   6.794611   7.925300   7.753494   8.820780
    21  H    7.419999   6.915549   8.143385   7.971851   8.894973
    22  N    4.691640   4.347866   5.569658   5.641382   6.469178
    23  H    5.831472   5.766437   7.168199   7.312299   7.922651
    24  H    4.907853   4.264495   5.295121   5.190227   6.254892
    25  H    5.301182   5.095886   6.263969   6.376142   7.201295
    26  O    5.897576   5.549839   6.891476   6.880416   7.409436
    27  H    5.785894   5.473846   6.788381   6.807598   7.174461
    28  O    3.687020   3.441706   4.882500   5.071658   5.422293
    29  O    3.832557   5.088718   6.365667   7.201522   6.511673
    30  O    3.748783   3.894119   4.645983   5.096049   5.567445
    31  H    3.029496   4.387287   5.564832   6.457122   5.664157
    32  H    3.879865   4.336887   5.041280   5.634968   5.862719
    33  H    4.674133   4.686423   5.381578   5.704325   6.357219
    34  H    3.792297   4.928256   6.293760   7.064700   6.597160
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.821218   0.000000
     8  H    3.053957   2.070904   0.000000
     9  H    3.350118   1.008881   2.240390   0.000000
    10  H    2.516437   1.012814   2.901753   1.625890   0.000000
    11  O    3.147665   3.604301   2.822518   4.397856   3.957652
    12  H    2.803738   3.839551   2.786147   4.517860   4.157567
    13  O    3.765784   2.614354   2.876302   3.506025   3.036807
    14  Cu   4.490122   2.066358   3.307121   2.640910   2.519496
    15  Cl   6.496605   4.352932   5.266207   4.909932   4.700104
    16  C    6.510397   3.810295   4.091178   3.544662   4.629869
    17  C    6.871977   4.051942   4.987699   3.806373   4.612556
    18  C    7.815401   5.038143   5.995751   4.544887   5.513548
    19  H    7.448600   4.789894   5.693614   4.115518   5.251081
    20  H    8.256267   5.522105   6.747967   5.093532   5.831524
    21  H    8.674856   5.890187   6.597117   5.385618   6.457045
    22  N    5.814852   3.068781   4.518617   2.993791   3.399771
    23  H    7.542669   4.765992   5.672246   4.689148   5.296168
    24  H    5.539361   2.878117   4.456252   2.553497   3.095920
    25  H    6.368069   3.773648   5.391882   3.811443   3.896586
    26  O    7.611282   4.999007   4.958175   4.620534   5.857270
    27  H    7.594948   5.175490   4.737570   4.824849   6.112365
    28  O    5.539407   3.017783   2.994827   2.931922   3.943167
    29  O    6.637077   5.388502   5.094402   6.082746   5.963626
    30  O    4.263018   2.926394   4.753680   3.645454   2.410298
    31  H    5.801902   4.849338   4.477777   5.612603   5.382210
    32  H    4.555271   3.615926   5.236934   4.441842   3.127618
    33  H    4.973530   3.554314   5.509943   4.099768   2.970506
    34  H    6.530432   4.966217   4.999693   5.638015   5.510774
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959993   0.000000
    13  O    2.171002   2.992886   0.000000
    14  Cu   4.043846   4.686361   2.043590   0.000000
    15  Cl   5.265144   6.123615   3.147511   2.298753   0.000000
    16  C    5.936522   6.408728   4.386703   2.995680   3.780449
    17  C    6.670676   7.202941   4.832716   2.974757   3.518807
    18  C    7.989565   8.431842   6.248656   4.344451   4.959994
    19  H    7.950103   8.277116   6.400148   4.563907   5.616083
    20  H    8.589494   9.067665   6.735040   4.729421   5.156163
    21  H    8.617430   9.068584   6.912383   5.113108   5.474573
    22  N    5.980132   6.508746   4.085199   2.051739   3.137505
    23  H    7.007419   7.645396   5.035301   3.273567   3.041406
    24  H    6.208162   6.610403   4.519696   2.590357   4.078450
    25  H    6.571331   7.159596   4.561429   2.551906   3.076025
    26  O    6.911569   7.335627   5.525509   4.291057   4.805118
    27  H    6.671510   7.043427   5.532270   4.623896   5.198086
    28  O    4.756358   5.215820   3.369256   2.397765   3.567498
    29  O    3.993751   4.882459   3.018693   4.060683   3.278782
    30  O    4.791886   5.354315   3.168406   2.408132   3.516399
    31  H    3.066518   3.966829   2.354875   3.808430   3.526741
    32  H    4.742515   5.376753   3.206010   2.927341   3.558385
    33  H    5.741875   6.281393   4.078634   3.007346   3.891122
    34  H    4.245295   5.159480   2.773041   3.377970   2.326313
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514144   0.000000
    18  C    2.539222   1.522600   0.000000
    19  H    2.816667   2.166282   1.086680   0.000000
    20  H    3.463517   2.142406   1.084997   1.763958   0.000000
    21  H    2.795930   2.157199   1.083161   1.761477   1.759471
    22  N    2.430029   1.472706   2.495547   2.795950   2.716295
    23  H    2.076561   1.087590   2.145557   3.055942   2.482702
    24  H    2.876113   2.044513   2.545551   2.457572   2.737873
    25  H    3.265564   2.032628   2.832704   3.306724   2.667415
    26  O    1.314411   2.362681   2.798246   3.070214   3.821991
    27  H    1.874832   3.205542   3.727496   3.874958   4.768291
    28  O    1.209847   2.406898   3.597574   3.711159   4.455033
    29  O    5.177368   5.817669   7.317582   7.795252   7.854925
    30  O    5.206464   4.702826   5.771990   5.913193   5.762599
    31  H    5.280284   5.952629   7.457042   7.821333   8.009061
    32  H    5.847391   5.397886   6.554546   6.774248   6.531106
    33  H    5.518863   4.764141   5.657111   5.819560   5.473489
    34  H    4.571617   5.033177   6.541814   7.078599   7.010763
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.426969   0.000000
    23  H    2.466074   2.070598   0.000000
    24  H    3.586710   1.011274   2.887142   0.000000
    25  H    3.756863   1.009939   2.230439   1.609665   0.000000
    26  O    2.543084   3.603018   2.711595   3.966507   4.353376
    27  H    3.463462   4.298191   3.534658   4.641403   5.115132
    28  O    3.982212   2.707553   2.923432   3.117102   3.617365
    29  O    7.623606   5.691798   5.516170   6.475141   6.033322
    30  O    6.730690   3.308991   4.951611   3.473296   3.186443
    31  H    7.862148   5.647471   5.807613   6.327652   6.047085
    32  H    7.470264   4.079494   5.507299   4.364322   3.886494
    33  H    6.653742   3.333131   4.989361   3.416742   2.969675
    34  H    6.883414   4.883822   4.670813   5.722086   5.151976
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962448   0.000000
    28  O    2.219761   2.304915   0.000000
    29  O    5.887591   5.719639   4.407054   0.000000
    30  O    6.517262   6.954820   4.745398   5.539348   0.000000
    31  H    6.102030   5.912092   4.351326   0.955449   5.138610
    32  H    7.149187   7.543539   5.320118   5.328675   0.956990
    33  H    6.802203   7.345879   5.246875   6.297097   0.956840
    34  H    5.367936   5.346078   3.922533   0.961946   4.888143
                   31         32         33         34
    31  H    0.000000
    32  H    4.915891   0.000000
    33  H    5.977105   1.525403   0.000000
    34  H    1.508756   4.729877   5.572107   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.62D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.525090   -0.163305   -0.551774
      2          6           0       -2.062302   -1.604456   -0.499336
      3          6           0       -3.161069   -2.621958   -0.223074
      4          1           0       -2.725329   -3.613965   -0.196086
      5          1           0       -3.911235   -2.635300   -1.008000
      6          1           0       -3.651321   -2.433076    0.725726
      7          7           0       -0.953311   -1.653523    0.456824
      8          1           0       -1.648675   -1.791745   -1.488942
      9          1           0       -0.339913   -2.418124    0.218143
     10          1           0       -1.300333   -1.831424    1.391553
     11          8           0       -3.671305    0.136500   -1.092149
     12          1           0       -4.179242   -0.633386   -1.358347
     13          8           0       -1.818002    0.741231   -0.136733
     14         29           0        0.002871    0.172955    0.596579
     15         17           0        0.753382    2.342321    0.718443
     16          6           0        2.227737   -0.498271   -1.293797
     17          6           0        2.876409   -0.387909    0.069903
     18          6           0        4.069339   -1.316573    0.251044
     19          1           0        3.774591   -2.357598    0.149725
     20          1           0        4.491625   -1.170482    1.239756
     21          1           0        4.834965   -1.102162   -0.484538
     22          7           0        1.845158   -0.573623    1.104744
     23          1           0        3.209063    0.645523    0.134783
     24          1           0        1.782782   -1.554150    1.344225
     25          1           0        2.149705   -0.107567    1.947371
     26          8           0        3.099051   -0.596802   -2.272970
     27          1           0        2.640541   -0.612762   -3.119032
     28          8           0        1.032287   -0.457114   -1.475278
     29          8           0       -1.285052    3.286442   -1.669827
     30          8           0       -0.909065    0.067977    2.822888
     31          1           0       -1.990425    2.672940   -1.472475
     32          1           0       -1.461220    0.816351    3.048477
     33          1           0       -0.333484   -0.065275    3.575546
     34          1           0       -0.609222    3.076015   -1.018433
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4672756      0.2870798      0.2596102
 Leave Link  202 at Wed May 26 18:34:55 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.5962268996 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2582
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     179
 GePol: Fraction of low-weight points (<1% of avg)   =       6.93%
 GePol: Cavity surface area                          =    342.979 Ang**2
 GePol: Cavity volume                                =    362.782 Ang**3
 Leave Link  301 at Wed May 26 18:34:55 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.96D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  7.99D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 18:34:55 2021, MaxMem=  4294967296 cpu:        10.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 18:34:55 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999239    0.038258   -0.001936   -0.007310 Ang=   4.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997917    0.063607   -0.004502   -0.009737 Ang=   7.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.04D-01
 Max alpha theta=  3.654 degrees.
 Max  beta theta=  3.690 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Wed May 26 18:34:59 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20000172.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2561.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.28D-15 for   1794    621.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2561.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.25D-10 for   2269   2208.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.78D-15 for    126.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.41D-15 for   2132    287.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    769.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.74D-16 for   2366   1373.
 E= -2900.37486333269    
 DIIS: error= 7.74D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.37486333269     IErMin= 1 ErrMin= 7.74D-03
 ErrMax= 7.74D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-01 BMatP= 2.40D-01
 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.74D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.965 Goal=   None    Shift=    0.000
 Gap=   227.477 Goal=   None    Shift=    0.000
 GapD=  102.965 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.48D-03 MaxDP=2.53D-01              OVMax= 3.27D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.29D-03    CP:  9.87D-01
 E= -2900.40213491951     Delta-E=       -0.027271586822 Rises=F Damp=F
 DIIS: error= 6.23D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40213491951     IErMin= 2 ErrMin= 6.23D-04
 ErrMax= 6.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-03 BMatP= 2.40D-01
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.23D-03
 Coeff-Com: -0.264D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.262D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=7.00D-04 MaxDP=9.81D-02 DE=-2.73D-02 OVMax= 1.09D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.21D-04    CP:  9.94D-01  1.09D+00
 E= -2900.40303745900     Delta-E=       -0.000902539488 Rises=F Damp=F
 DIIS: error= 5.05D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40303745900     IErMin= 3 ErrMin= 5.05D-04
 ErrMax= 5.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 2.35D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03
 Coeff-Com: -0.176D-01 0.421D+00 0.597D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.175D-01 0.418D+00 0.599D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=7.30D-03 DE=-9.03D-04 OVMax= 6.66D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  9.94D-01  1.08D+00  8.56D-01
 E= -2900.40326523704     Delta-E=       -0.000227778041 Rises=F Damp=F
 DIIS: error= 2.31D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40326523704     IErMin= 4 ErrMin= 2.31D-04
 ErrMax= 2.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 1.29D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03
 Coeff-Com: -0.193D-03-0.108D+00 0.262D+00 0.846D+00
 Coeff-En:   0.000D+00 0.000D+00 0.345D-01 0.966D+00
 Coeff:     -0.193D-03-0.107D+00 0.261D+00 0.846D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=9.75D-05 MaxDP=1.36D-02 DE=-2.28D-04 OVMax= 2.38D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.61D-05    CP:  9.95D-01  1.09D+00  9.86D-01  9.81D-01
 E= -2900.40331969768     Delta-E=       -0.000054460641 Rises=F Damp=F
 DIIS: error= 5.15D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40331969768     IErMin= 5 ErrMin= 5.15D-05
 ErrMax= 5.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 2.27D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-03-0.594D-01 0.901D-01 0.353D+00 0.616D+00
 Coeff:      0.504D-03-0.594D-01 0.901D-01 0.353D+00 0.616D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.18D-05 MaxDP=5.50D-03 DE=-5.45D-05 OVMax= 4.22D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.60D-05    CP:  9.95D-01  1.09D+00  1.00D+00  1.02D+00  7.37D-01
 E= -2900.40332295005     Delta-E=       -0.000003252362 Rises=F Damp=F
 DIIS: error= 4.19D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40332295005     IErMin= 6 ErrMin= 4.19D-05
 ErrMax= 4.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 1.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03 0.484D-02-0.240D-01-0.647D-01 0.129D+00 0.955D+00
 Coeff:      0.134D-03 0.484D-02-0.240D-01-0.647D-01 0.129D+00 0.955D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=1.32D-03 DE=-3.25D-06 OVMax= 6.10D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.53D-06    CP:  9.95D-01  1.09D+00  1.01D+00  1.04D+00  7.94D-01
                    CP:  1.24D+00
 E= -2900.40332434073     Delta-E=       -0.000001390680 Rises=F Damp=F
 DIIS: error= 3.77D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40332434073     IErMin= 7 ErrMin= 3.77D-05
 ErrMax= 3.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 1.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-04 0.148D-01-0.278D-01-0.991D-01-0.878D-01 0.328D+00
 Coeff-Com:  0.872D+00
 Coeff:     -0.612D-04 0.148D-01-0.278D-01-0.991D-01-0.878D-01 0.328D+00
 Coeff:      0.872D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=5.46D-06 MaxDP=3.74D-04 DE=-1.39D-06 OVMax= 5.51D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.88D-06    CP:  9.95D-01  1.09D+00  1.01D+00  1.05D+00  8.37D-01
                    CP:  1.42D+00  1.16D+00
 E= -2900.40332514114     Delta-E=       -0.000000800411 Rises=F Damp=F
 DIIS: error= 3.32D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40332514114     IErMin= 8 ErrMin= 3.32D-05
 ErrMax= 3.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 5.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-04 0.629D-03 0.258D-02 0.408D-02-0.395D-01-0.185D+00
 Coeff-Com:  0.116D+00 0.110D+01
 Coeff:     -0.389D-04 0.629D-03 0.258D-02 0.408D-02-0.395D-01-0.185D+00
 Coeff:      0.116D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.52D-06 MaxDP=3.41D-04 DE=-8.00D-07 OVMax= 5.96D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.91D-06    CP:  9.95D-01  1.09D+00  1.01D+00  1.06D+00  8.53D-01
                    CP:  1.49D+00  1.54D+00  1.52D+00
 E= -2900.40332581236     Delta-E=       -0.000000671223 Rises=F Damp=F
 DIIS: error= 2.86D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40332581236     IErMin= 9 ErrMin= 2.86D-05
 ErrMax= 2.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 3.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-04-0.124D-01 0.251D-01 0.868D-01 0.565D-01-0.383D+00
 Coeff-Com: -0.722D+00 0.573D+00 0.138D+01
 Coeff:      0.325D-04-0.124D-01 0.251D-01 0.868D-01 0.565D-01-0.383D+00
 Coeff:     -0.722D+00 0.573D+00 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.12D-06 MaxDP=5.44D-04 DE=-6.71D-07 OVMax= 1.02D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.96D-06    CP:  9.95D-01  1.09D+00  1.01D+00  1.06D+00  8.53D-01
                    CP:  1.59D+00  1.99D+00  3.00D+00  1.54D+00
 E= -2900.40332671434     Delta-E=       -0.000000901977 Rises=F Damp=F
 DIIS: error= 1.95D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40332671434     IErMin=10 ErrMin= 1.95D-05
 ErrMax= 1.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 2.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.723D-04-0.114D-01 0.185D-01 0.695D-01 0.890D-01-0.129D+00
 Coeff-Com: -0.709D+00-0.699D+00 0.109D+01 0.128D+01
 Coeff:      0.723D-04-0.114D-01 0.185D-01 0.695D-01 0.890D-01-0.129D+00
 Coeff:     -0.709D+00-0.699D+00 0.109D+01 0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=8.04D-04 DE=-9.02D-07 OVMax= 1.42D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.27D-06    CP:  9.95D-01  1.09D+00  1.01D+00  1.07D+00  8.69D-01
                    CP:  1.65D+00  2.75D+00  3.00D+00  3.00D+00  1.95D+00
 E= -2900.40332742657     Delta-E=       -0.000000712228 Rises=F Damp=F
 DIIS: error= 8.00D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40332742657     IErMin=11 ErrMin= 8.00D-06
 ErrMax= 8.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 1.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04 0.102D-02-0.378D-02-0.111D-01 0.924D-02 0.113D+00
 Coeff-Com:  0.515D-01-0.510D+00-0.160D+00 0.454D+00 0.106D+01
 Coeff:      0.120D-04 0.102D-02-0.378D-02-0.111D-01 0.924D-02 0.113D+00
 Coeff:      0.515D-01-0.510D+00-0.160D+00 0.454D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=5.02D-06 MaxDP=3.71D-04 DE=-7.12D-07 OVMax= 6.73D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  9.95D-01  1.08D+00  1.01D+00  1.08D+00  8.74D-01
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  1.54D+00
 E= -2900.40332754386     Delta-E=       -0.000000117298 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40332754386     IErMin=12 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-09 BMatP= 2.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-05 0.211D-02-0.444D-02-0.152D-01-0.811D-02 0.728D-01
 Coeff-Com:  0.128D+00-0.152D+00-0.237D+00 0.442D-01 0.533D+00 0.638D+00
 Coeff:     -0.393D-05 0.211D-02-0.444D-02-0.152D-01-0.811D-02 0.728D-01
 Coeff:      0.128D+00-0.152D+00-0.237D+00 0.442D-01 0.533D+00 0.638D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.04D-04 DE=-1.17D-07 OVMax= 9.83D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.64D-07    CP:  9.95D-01  1.08D+00  1.01D+00  1.08D+00  8.77D-01
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  2.90D+00
                    CP:  1.62D+00  1.21D+00
 E= -2900.40332755202     Delta-E=       -0.000000008155 Rises=F Damp=F
 DIIS: error= 2.26D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40332755202     IErMin=12 ErrMin= 2.14D-06
 ErrMax= 2.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 8.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-05 0.476D-03-0.738D-03-0.285D-02-0.352D-02 0.402D-02
 Coeff-Com:  0.286D-01 0.326D-01-0.491D-01-0.477D-01-0.474D-02 0.187D+00
 Coeff-Com:  0.856D+00
 Coeff:     -0.291D-05 0.476D-03-0.738D-03-0.285D-02-0.352D-02 0.402D-02
 Coeff:      0.286D-01 0.326D-01-0.491D-01-0.477D-01-0.474D-02 0.187D+00
 Coeff:      0.856D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.77D-07 MaxDP=2.52D-05 DE=-8.15D-09 OVMax= 3.29D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  9.95D-01  1.08D+00  1.01D+00  1.08D+00  8.78D-01
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.63D+00  1.23D+00  1.27D+00
 E= -2900.40332755591     Delta-E=       -0.000000003891 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40332755591     IErMin=14 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 2.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-05-0.117D-02 0.251D-02 0.851D-02 0.435D-02-0.435D-01
 Coeff-Com: -0.690D-01 0.997D-01 0.124D+00-0.295D-01-0.318D+00-0.351D+00
 Coeff-Com:  0.166D+00 0.141D+01
 Coeff:      0.166D-05-0.117D-02 0.251D-02 0.851D-02 0.435D-02-0.435D-01
 Coeff:     -0.690D-01 0.997D-01 0.124D+00-0.295D-01-0.318D+00-0.351D+00
 Coeff:      0.166D+00 0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=5.50D-07 MaxDP=5.55D-05 DE=-3.89D-09 OVMax= 5.70D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  9.95D-01  1.08D+00  1.01D+00  1.08D+00  8.80D-01
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  1.64D+00  1.28D+00  1.72D+00  2.26D+00
 E= -2900.40332756216     Delta-E=       -0.000000006253 Rises=F Damp=F
 DIIS: error= 1.73D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40332756216     IErMin=15 ErrMin= 1.73D-06
 ErrMax= 1.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.427D-05-0.916D-03 0.157D-02 0.585D-02 0.599D-02-0.164D-01
 Coeff-Com: -0.539D-01-0.152D-01 0.916D-01 0.585D-01-0.860D-01-0.349D+00
 Coeff-Com: -0.101D+01 0.438D+00 0.193D+01
 Coeff:      0.427D-05-0.916D-03 0.157D-02 0.585D-02 0.599D-02-0.164D-01
 Coeff:     -0.539D-01-0.152D-01 0.916D-01 0.585D-01-0.860D-01-0.349D+00
 Coeff:     -0.101D+01 0.438D+00 0.193D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=1.59D-04 DE=-6.25D-09 OVMax= 1.14D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.41D-07    CP:  9.95D-01  1.08D+00  1.01D+00  1.08D+00  8.85D-01
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.37D+00  2.51D+00  3.00D+00  2.85D+00
 E= -2900.40332757117     Delta-E=       -0.000000009005 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40332757117     IErMin=16 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 1.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-06 0.711D-03-0.162D-02-0.532D-02-0.185D-02 0.309D-01
 Coeff-Com:  0.417D-01-0.856D-01-0.767D-01 0.430D-01 0.232D+00 0.183D+00
 Coeff-Com: -0.422D+00-0.980D+00 0.500D+00 0.154D+01
 Coeff:     -0.434D-06 0.711D-03-0.162D-02-0.532D-02-0.185D-02 0.309D-01
 Coeff:      0.417D-01-0.856D-01-0.767D-01 0.430D-01 0.232D+00 0.183D+00
 Coeff:     -0.422D+00-0.980D+00 0.500D+00 0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.70D-04 DE=-9.00D-09 OVMax= 1.11D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.33D-07    CP:  9.95D-01  1.08D+00  1.01D+00  1.08D+00  8.91D-01
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00
 E= -2900.40332757519     Delta-E=       -0.000000004022 Rises=F Damp=F
 DIIS: error= 2.77D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40332757519     IErMin=17 ErrMin= 2.77D-07
 ErrMax= 2.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-11 BMatP= 4.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-05 0.441D-03-0.890D-03-0.305D-02-0.195D-02 0.132D-01
 Coeff-Com:  0.257D-01-0.236D-01-0.452D-01 0.558D-03 0.930D-01 0.140D+00
 Coeff-Com:  0.111D+00-0.415D+00-0.317D+00 0.498D+00 0.925D+00
 Coeff:     -0.111D-05 0.441D-03-0.890D-03-0.305D-02-0.195D-02 0.132D-01
 Coeff:      0.257D-01-0.236D-01-0.452D-01 0.558D-03 0.930D-01 0.140D+00
 Coeff:      0.111D+00-0.415D+00-0.317D+00 0.498D+00 0.925D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=2.68D-05 DE=-4.02D-09 OVMax= 3.12D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.65D-08    CP:  9.95D-01  1.08D+00  1.01D+00  1.08D+00  8.92D-01
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.39D+00
 E= -2900.40332757538     Delta-E=       -0.000000000192 Rises=F Damp=F
 DIIS: error= 7.83D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40332757538     IErMin=18 ErrMin= 7.83D-08
 ErrMax= 7.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 8.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.900D-07-0.147D-03 0.330D-03 0.110D-02 0.395D-03-0.644D-02
 Coeff-Com: -0.854D-02 0.178D-01 0.161D-01-0.957D-02-0.474D-01-0.406D-01
 Coeff-Com:  0.869D-01 0.207D+00-0.101D+00-0.319D+00-0.307D-01 0.123D+01
 Coeff:      0.900D-07-0.147D-03 0.330D-03 0.110D-02 0.395D-03-0.644D-02
 Coeff:     -0.854D-02 0.178D-01 0.161D-01-0.957D-02-0.474D-01-0.406D-01
 Coeff:      0.869D-01 0.207D+00-0.101D+00-0.319D+00-0.307D-01 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.79D-08 MaxDP=5.64D-06 DE=-1.92D-10 OVMax= 7.49D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.62D-08    CP:  9.95D-01  1.08D+00  1.01D+00  1.08D+00  8.92D-01
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.78D+00  1.49D+00  1.22D+00
 E= -2900.40332757558     Delta-E=       -0.000000000203 Rises=F Damp=F
 DIIS: error= 7.61D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40332757558     IErMin=19 ErrMin= 7.61D-08
 ErrMax= 7.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 1.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-06-0.826D-04 0.173D-03 0.584D-03 0.317D-03-0.281D-02
 Coeff-Com: -0.477D-02 0.646D-02 0.799D-02-0.131D-02-0.207D-01-0.243D-01
 Coeff-Com:  0.192D-02 0.931D-01 0.172D-01-0.122D+00-0.122D+00 0.242D+00
 Coeff-Com:  0.929D+00
 Coeff:      0.152D-06-0.826D-04 0.173D-03 0.584D-03 0.317D-03-0.281D-02
 Coeff:     -0.477D-02 0.646D-02 0.799D-02-0.131D-02-0.207D-01-0.243D-01
 Coeff:      0.192D-02 0.931D-01 0.172D-01-0.122D+00-0.122D+00 0.242D+00
 Coeff:      0.929D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.07D-08 MaxDP=4.50D-06 DE=-2.03D-10 OVMax= 1.15D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  9.95D-01  1.08D+00  1.01D+00  1.08D+00  8.92D-01
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.80D+00  1.50D+00  1.30D+00  1.14D+00
 E= -2900.40332757551     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 7.08D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40332757558     IErMin=20 ErrMin= 7.08D-08
 ErrMax= 7.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 2.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-07 0.128D-04-0.317D-04-0.106D-03-0.931D-05 0.788D-03
 Coeff-Com:  0.766D-03-0.257D-02-0.176D-02 0.202D-02 0.590D-02 0.320D-02
 Coeff-Com: -0.205D-01-0.247D-01 0.287D-01 0.447D-01-0.239D-01-0.236D+00
 Coeff-Com:  0.229D+00 0.994D+00
 Coeff:      0.242D-07 0.128D-04-0.317D-04-0.106D-03-0.931D-05 0.788D-03
 Coeff:      0.766D-03-0.257D-02-0.176D-02 0.202D-02 0.590D-02 0.320D-02
 Coeff:     -0.205D-01-0.247D-01 0.287D-01 0.447D-01-0.239D-01-0.236D+00
 Coeff:      0.229D+00 0.994D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=9.55D-09 MaxDP=1.48D-06 DE= 7.46D-11 OVMax= 1.06D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40332757559     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 6.20D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40332757559     IErMin=20 ErrMin= 6.20D-08
 ErrMax= 6.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 1.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-04-0.697D-04-0.235D-03-0.116D-03 0.119D-02 0.191D-02
 Coeff-Com: -0.297D-02-0.319D-02 0.801D-03 0.901D-02 0.943D-02-0.472D-02
 Coeff-Com: -0.401D-01-0.149D-03 0.550D-01 0.415D-01-0.144D+00-0.302D+00
 Coeff-Com:  0.228D+00 0.115D+01
 Coeff:      0.327D-04-0.697D-04-0.235D-03-0.116D-03 0.119D-02 0.191D-02
 Coeff:     -0.297D-02-0.319D-02 0.801D-03 0.901D-02 0.943D-02-0.472D-02
 Coeff:     -0.401D-01-0.149D-03 0.550D-01 0.415D-01-0.144D+00-0.302D+00
 Coeff:      0.228D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=1.76D-06 DE=-8.37D-11 OVMax= 1.23D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.94D-09    CP:  1.00D+00
 E= -2900.40332757561     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 5.16D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40332757561     IErMin=20 ErrMin= 5.16D-08
 ErrMax= 5.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-13 BMatP= 6.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-05 0.888D-05-0.292D-04-0.249D-03-0.468D-04 0.127D-02
 Coeff-Com:  0.238D-03-0.105D-02-0.247D-02-0.257D-03 0.117D-01 0.114D-01
 Coeff-Com: -0.172D-01-0.245D-01 0.138D-01 0.142D+00-0.874D-01-0.634D+00
 Coeff-Com: -0.271D+00 0.186D+01
 Coeff:      0.319D-05 0.888D-05-0.292D-04-0.249D-03-0.468D-04 0.127D-02
 Coeff:      0.238D-03-0.105D-02-0.247D-02-0.257D-03 0.117D-01 0.114D-01
 Coeff:     -0.172D-01-0.245D-01 0.138D-01 0.142D+00-0.874D-01-0.634D+00
 Coeff:     -0.271D+00 0.186D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.90D-09 MaxDP=1.32D-06 DE=-1.55D-11 OVMax= 1.93D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.20D-09    CP:  1.00D+00  1.49D+00
 E= -2900.40332757560     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 3.62D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40332757561     IErMin=20 ErrMin= 3.62D-08
 ErrMax= 3.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 4.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.395D-06-0.625D-05-0.306D-04-0.133D-04 0.257D-03 0.103D-05
 Coeff-Com: -0.531D-04-0.756D-03-0.696D-03 0.428D-03 0.577D-02 0.150D-03
 Coeff-Com: -0.974D-02-0.114D-01 0.333D-01 0.130D+00-0.708D-01-0.551D+00
 Coeff-Com: -0.852D-01 0.156D+01
 Coeff:      0.395D-06-0.625D-05-0.306D-04-0.133D-04 0.257D-03 0.103D-05
 Coeff:     -0.531D-04-0.756D-03-0.696D-03 0.428D-03 0.577D-02 0.150D-03
 Coeff:     -0.974D-02-0.114D-01 0.333D-01 0.130D+00-0.708D-01-0.551D+00
 Coeff:     -0.852D-01 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.94D-06 DE= 9.09D-12 OVMax= 1.72D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.20D-09    CP:  1.00D+00  1.56D+00  1.85D+00
 E= -2900.40332757567     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 2.23D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40332757567     IErMin=20 ErrMin= 2.23D-08
 ErrMax= 2.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 2.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-04 0.884D-04-0.119D-06-0.579D-03 0.134D-04 0.448D-03
 Coeff-Com:  0.105D-02-0.421D-03-0.623D-02-0.448D-02 0.991D-02 0.110D-01
 Coeff-Com: -0.118D-01-0.749D-01 0.908D-01 0.365D+00 0.333D-01-0.118D+01
 Coeff-Com:  0.369D+00 0.140D+01
 Coeff:      0.119D-04 0.884D-04-0.119D-06-0.579D-03 0.134D-04 0.448D-03
 Coeff:      0.105D-02-0.421D-03-0.623D-02-0.448D-02 0.991D-02 0.110D-01
 Coeff:     -0.118D-01-0.749D-01 0.908D-01 0.365D+00 0.333D-01-0.118D+01
 Coeff:      0.369D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.88D-09 MaxDP=1.79D-06 DE=-7.37D-11 OVMax= 1.47D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.19D-09    CP:  1.00D+00  1.57D+00  2.58D+00  1.69D+00
 E= -2900.40332757556     Delta-E=        0.000000000111 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40332757567     IErMin=20 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-14 BMatP= 1.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-04 0.171D-04-0.147D-03-0.227D-04 0.666D-04 0.447D-03
 Coeff-Com:  0.238D-03-0.108D-02-0.325D-02 0.132D-02 0.639D-02 0.366D-02
 Coeff-Com: -0.286D-01-0.455D-01 0.102D+00 0.263D+00-0.196D+00-0.650D+00
 Coeff-Com:  0.287D+00 0.126D+01
 Coeff:      0.148D-04 0.171D-04-0.147D-03-0.227D-04 0.666D-04 0.447D-03
 Coeff:      0.238D-03-0.108D-02-0.325D-02 0.132D-02 0.639D-02 0.366D-02
 Coeff:     -0.286D-01-0.455D-01 0.102D+00 0.263D+00-0.196D+00-0.650D+00
 Coeff:      0.287D+00 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.56D-09 MaxDP=5.66D-07 DE= 1.11D-10 OVMax= 8.50D-07

 Error on total polarization charges =  0.01429
 SCF Done:  E(UBHandHLYP) =  -2900.40332758     A.U. after   25 cycles
            NFock= 25  Conv=0.36D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890752638300D+03 PE=-1.079968442170D+04 EE= 3.041932228922D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 18:40:57 2021, MaxMem=  4294967296 cpu:      5682.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.14375688D+03


 **** Warning!!: The largest beta MO coefficient is  0.14258826D+03

 Leave Link  801 at Wed May 26 18:40:58 2021, MaxMem=  4294967296 cpu:        12.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 18:41:00 2021, MaxMem=  4294967296 cpu:        31.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 18:41:00 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 18:48:23 2021, MaxMem=  4294967296 cpu:      7024.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.26D+02 2.10D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.13D+01 4.26D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.42D-01 9.81D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.94D-03 3.67D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 3.06D-05 7.12D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.75D-07 2.83D-05.
     98 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.40D-09 2.83D-06.
     36 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.91D-11 2.51D-07.
      3 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.38D-13 1.38D-08.
      3 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.79D-15 2.38D-09.
      2 vectors produced by pass 10 Test12= 5.85D-14 1.00D-09 XBig12= 1.49D-15 2.87D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   754 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.88 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 19:22:03 2021, MaxMem=  4294967296 cpu:     32242.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Wed May 26 19:22:16 2021, MaxMem=  4294967296 cpu:       207.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 19:22:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 19:27:39 2021, MaxMem=  4294967296 cpu:      5164.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-7.25123577D-01-7.24163016D+00 1.97429044D+00
 Polarizability= 1.90959169D+02 6.20848976D+00 1.72875579D+02
                 8.76033991D+00 3.52530479D+00 1.60814902D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001190938   -0.000481678   -0.000294673
      2        6          -0.000019280    0.000276838   -0.000730622
      3        6          -0.000319077   -0.000116241    0.000402894
      4        1           0.000468655   -0.000242288    0.000131740
      5        1           0.000164290    0.000174891   -0.000318340
      6        1          -0.000228315    0.000271298    0.001049260
      7        7           0.000330467   -0.001215978    0.000824126
      8        1           0.000696361   -0.000008316    0.000001458
      9        1          -0.000439742    0.000070562    0.000015143
     10        1          -0.000002131   -0.000029140   -0.000681253
     11        8           0.000607747   -0.000339602    0.000839762
     12        1          -0.000006290    0.000879010   -0.000780346
     13        8          -0.000838593   -0.000030198   -0.000626347
     14       29           0.000548363   -0.000418661    0.000358152
     15       17           0.000097422   -0.000252036   -0.000154378
     16        6           0.000396561   -0.000073076   -0.000046340
     17        6           0.000009406    0.000109233   -0.000064124
     18        6           0.000019460   -0.000029868   -0.000040761
     19        1           0.000000814    0.000015964   -0.000005240
     20        1           0.000053081    0.000038154    0.000021053
     21        1          -0.000000638    0.000003709    0.000005539
     22        7          -0.000172534    0.000085436   -0.000151401
     23        1          -0.000041246    0.000067889    0.000037234
     24        1          -0.000263222   -0.000185303    0.000105078
     25        1           0.000133028    0.000126835    0.000017374
     26        8          -0.000144603    0.000049039    0.000020656
     27        1          -0.000006992    0.000088050    0.000000723
     28        8          -0.000017844    0.000123630   -0.000009045
     29        8           0.000146502    0.000507374   -0.000012313
     30        8           0.000107120    0.000107892    0.000242900
     31        1           0.000225827   -0.000122966    0.000114861
     32        1          -0.000004193   -0.000044225   -0.000203291
     33        1          -0.000208960   -0.000039173    0.000055036
     34        1          -0.000100507    0.000632945   -0.000124517
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001215978 RMS     0.000363834
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 19:27:39 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004589024 RMS     0.000459796
 Search for a local minimum.
 Step number  11 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45980D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0 -1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.46697.
 Iteration  1 RMS(Cart)=  0.04020698 RMS(Int)=  0.00053222
 Iteration  2 RMS(Cart)=  0.00103034 RMS(Int)=  0.00005892
 Iteration  3 RMS(Cart)=  0.00000039 RMS(Int)=  0.00005892
 ITry= 1 IFail=0 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86207   0.00007  -0.00030   0.00000  -0.00030   2.86177
    R2        2.46078  -0.00016   0.00043   0.00000   0.00043   2.46121
    R3        2.30703  -0.00021  -0.00053   0.00000  -0.00059   2.30644
    R4        2.87768  -0.00015   0.00154   0.00000   0.00154   2.87921
    R5        2.76863   0.00012   0.00205   0.00000   0.00211   2.77074
    R6        2.05753   0.00029  -0.00011   0.00000  -0.00011   2.05742
    R7        2.04813   0.00027   0.00038   0.00000   0.00038   2.04851
    R8        2.05193   0.00020  -0.00030   0.00000  -0.00030   2.05163
    R9        2.04950   0.00105   0.00130   0.00000   0.00130   2.05080
   R10        1.90651  -0.00025  -0.00013   0.00000  -0.00013   1.90638
   R11        1.91394  -0.00058  -0.00045   0.00000  -0.00048   1.91347
   R12        3.90485   0.00043   0.00368   0.00000   0.00375   3.90860
   R13        4.55480   0.00002  -0.02671   0.00000  -0.02674   4.52807
   R14        1.81412  -0.00009  -0.00024   0.00000  -0.00024   1.81388
   R15        3.86183   0.00058  -0.00381   0.00000  -0.00387   3.85795
   R16        4.34401   0.00076   0.00224   0.00000   0.00224   4.34626
   R17        3.87723  -0.00032  -0.00192   0.00000  -0.00192   3.87530
   R18        4.55071   0.00014   0.01290   0.00000   0.01292   4.56363
   R19        4.39610   0.00054  -0.00011   0.00000  -0.00011   4.39598
   R20        2.86132   0.00002  -0.00030   0.00000  -0.00030   2.86102
   R21        2.48388  -0.00013  -0.00013   0.00000  -0.00013   2.48374
   R22        2.28628   0.00006   0.00010   0.00000   0.00010   2.28638
   R23        2.87730   0.00003  -0.00018   0.00000  -0.00018   2.87712
   R24        2.78301   0.00030   0.00006   0.00000   0.00006   2.78307
   R25        2.05525   0.00004  -0.00001   0.00000  -0.00001   2.05524
   R26        2.05353  -0.00001  -0.00009   0.00000  -0.00009   2.05344
   R27        2.05035   0.00002   0.00001   0.00000   0.00001   2.05036
   R28        2.04688   0.00000   0.00002   0.00000   0.00002   2.04690
   R29        1.91103   0.00026   0.00007   0.00000   0.00007   1.91110
   R30        1.90851   0.00007   0.00003   0.00000   0.00003   1.90854
   R31        1.81876   0.00003   0.00000   0.00000   0.00000   1.81876
   R32        1.80554  -0.00015   0.00006   0.00000   0.00006   1.80559
   R33        1.81781  -0.00006  -0.00001   0.00000  -0.00001   1.81781
   R34        1.80845  -0.00012  -0.00005   0.00000  -0.00005   1.80840
   R35        1.80817  -0.00003  -0.00004   0.00000  -0.00004   1.80813
    A1        2.09718   0.00197   0.00067   0.00000   0.00055   2.09773
    A2        2.11328  -0.00058   0.00250   0.00000   0.00277   2.11606
    A3        2.07180  -0.00139  -0.00294   0.00000  -0.00306   2.06874
    A4        2.00601  -0.00020  -0.00821   0.00000  -0.00833   1.99768
    A5        1.86059   0.00056   0.00307   0.00000   0.00343   1.86402
    A6        1.82171  -0.00009   0.00658   0.00000   0.00654   1.82825
    A7        1.98820  -0.00071  -0.00820   0.00000  -0.00829   1.97992
    A8        1.90082   0.00079   0.00577   0.00000   0.00580   1.90661
    A9        1.87533  -0.00033   0.00263   0.00000   0.00259   1.87793
   A10        1.90287  -0.00048  -0.00153   0.00000  -0.00153   1.90134
   A11        1.95580  -0.00024   0.00248   0.00000   0.00248   1.95828
   A12        1.94820  -0.00036  -0.00453   0.00000  -0.00453   1.94367
   A13        1.85929   0.00039   0.00333   0.00000   0.00333   1.86262
   A14        1.89584   0.00034   0.00126   0.00000   0.00127   1.89711
   A15        1.89890   0.00040  -0.00068   0.00000  -0.00068   1.89821
   A16        1.90837  -0.00006   0.00009   0.00000   0.00005   1.90842
   A17        1.92713  -0.00010  -0.00330   0.00000  -0.00339   1.92374
   A18        1.94422  -0.00027   0.00555   0.00000   0.00584   1.95006
   A19        1.86872  -0.00005  -0.00180   0.00000  -0.00178   1.86694
   A20        1.98728   0.00029   0.00656   0.00000   0.00651   1.99379
   A21        1.82491   0.00020  -0.00816   0.00000  -0.00823   1.81668
   A22        1.93266  -0.00002   0.01397   0.00000   0.01400   1.94666
   A23        1.97813   0.00164   0.00534   0.00000   0.00534   1.98347
   A24        2.01753   0.00044   0.00279   0.00000   0.00309   2.02063
   A25        1.37884  -0.00015   0.00014   0.00000   0.00015   1.37899
   A26        1.68164   0.00006   0.00415   0.00000   0.00411   1.68575
   A27        1.41897  -0.00023  -0.00519   0.00000  -0.00518   1.41379
   A28        1.61832   0.00064  -0.00128   0.00000  -0.00144   1.61688
   A29        1.57724  -0.00002   0.01430   0.00000   0.01430   1.59154
   A30        1.60791  -0.00051  -0.00031   0.00000  -0.00038   1.60753
   A31        1.68682  -0.00007  -0.00940   0.00000  -0.00943   1.67739
   A32        1.66614   0.00027   0.00038   0.00000   0.00037   1.66651
   A33        1.63767   0.00459   0.00227   0.00000   0.00228   1.63994
   A34        1.97405   0.00024   0.00028   0.00000   0.00028   1.97433
   A35        2.16028  -0.00010  -0.00031   0.00000  -0.00031   2.15997
   A36        2.14815  -0.00014   0.00002   0.00000   0.00002   2.14817
   A37        1.98051   0.00002   0.00052   0.00000   0.00052   1.98103
   A38        1.90041   0.00007  -0.00003   0.00000  -0.00003   1.90038
   A39        1.82763  -0.00011  -0.00044   0.00000  -0.00044   1.82719
   A40        1.96938   0.00006   0.00054   0.00000   0.00054   1.96992
   A41        1.91008   0.00004  -0.00020   0.00000  -0.00020   1.90988
   A42        1.86720  -0.00009  -0.00054   0.00000  -0.00054   1.86667
   A43        1.93981  -0.00001   0.00013   0.00000   0.00013   1.93994
   A44        1.90840   0.00000  -0.00005   0.00000  -0.00005   1.90835
   A45        1.93080  -0.00001  -0.00025   0.00000  -0.00025   1.93055
   A46        1.89602   0.00003   0.00006   0.00000   0.00006   1.89608
   A47        1.89445   0.00000   0.00020   0.00000   0.00020   1.89465
   A48        1.89345  -0.00001  -0.00010   0.00000  -0.00010   1.89335
   A49        1.99197  -0.00044  -0.00279   0.00000  -0.00279   1.98918
   A50        1.93487  -0.00010   0.00118   0.00000   0.00119   1.93605
   A51        1.88545   0.00027   0.00082   0.00000   0.00083   1.88628
   A52        1.90907   0.00046   0.00083   0.00000   0.00081   1.90989
   A53        1.89328  -0.00011  -0.00054   0.00000  -0.00053   1.89274
   A54        1.84259  -0.00006   0.00072   0.00000   0.00072   1.84331
   A55        1.91804  -0.00005   0.00001   0.00000   0.00001   1.91806
   A56        1.81146  -0.00043  -0.00067   0.00000  -0.00067   1.81078
   A57        1.10047   0.00007  -0.00061   0.00000  -0.00058   1.09989
   A58        2.29505  -0.00006   0.00544   0.00000   0.00550   2.30054
   A59        2.04320  -0.00001  -0.00428   0.00000  -0.00435   2.03885
   A60        1.98486  -0.00015  -0.00155   0.00000  -0.00156   1.98330
   A61        2.10074   0.00019   0.00027   0.00000   0.00026   2.10100
   A62        1.84476   0.00002   0.00026   0.00000   0.00027   1.84503
   A63        2.99716   0.00049  -0.00114   0.00000  -0.00129   2.99587
   A64        3.06048  -0.00009   0.00429   0.00000   0.00426   3.06474
   A65        2.99864   0.00060  -0.00349   0.00000  -0.00349   2.99515
   A66        3.10211  -0.00031  -0.01691   0.00000  -0.01690   3.08520
   A67        3.02525  -0.00030  -0.01502   0.00000  -0.01502   3.01023
   A68        3.05490  -0.00015   0.00499   0.00000   0.00499   3.05989
    D1       -0.66325  -0.00084  -0.05567   0.00000  -0.05569  -0.71894
    D2       -2.88401  -0.00021  -0.04153   0.00000  -0.04154  -2.92555
    D3        1.41747  -0.00004  -0.04874   0.00000  -0.04877   1.36870
    D4        2.52512  -0.00074  -0.06274   0.00000  -0.06274   2.46238
    D5        0.30436  -0.00011  -0.04860   0.00000  -0.04859   0.25577
    D6       -1.67735   0.00007  -0.05581   0.00000  -0.05582  -1.73317
    D7        0.08730  -0.00058  -0.03046   0.00000  -0.03047   0.05683
    D8       -3.09997  -0.00066  -0.02346   0.00000  -0.02346  -3.12343
    D9        0.01137   0.00021   0.03319   0.00000   0.03312   0.04449
   D10       -3.08411   0.00023   0.02616   0.00000   0.02609  -3.05802
   D11       -3.13147   0.00022   0.01049   0.00000   0.01044  -3.12103
   D12        1.09790   0.00019   0.00585   0.00000   0.00580   1.10370
   D13       -1.03699   0.00010   0.00825   0.00000   0.00820  -1.02879
   D14       -0.97721   0.00023   0.00130   0.00000   0.00136  -0.97585
   D15       -3.03103   0.00020  -0.00334   0.00000  -0.00328  -3.03431
   D16        1.11727   0.00011  -0.00094   0.00000  -0.00089   1.11639
   D17        1.11561  -0.00010   0.00334   0.00000   0.00334   1.11895
   D18       -0.93821  -0.00013  -0.00130   0.00000  -0.00130  -0.93951
   D19       -3.07310  -0.00021   0.00110   0.00000   0.00110  -3.07200
   D20       -2.66655  -0.00014   0.02615   0.00000   0.02607  -2.64048
   D21        1.56491   0.00002   0.03021   0.00000   0.03021   1.59512
   D22       -0.45474  -0.00001   0.03897   0.00000   0.03892  -0.41582
   D23        1.38535   0.00019   0.04021   0.00000   0.04017   1.42552
   D24       -0.66638   0.00035   0.04428   0.00000   0.04431  -0.62207
   D25       -2.68603   0.00032   0.05304   0.00000   0.05302  -2.63300
   D26       -0.72178  -0.00013   0.03629   0.00000   0.03627  -0.68551
   D27       -2.77350   0.00003   0.04035   0.00000   0.04041  -2.73310
   D28        1.49003   0.00000   0.04911   0.00000   0.04912   1.53915
   D29       -1.99473   0.00015   0.00019   0.00000  -0.00001  -1.99474
   D30        2.21246   0.00032   0.00296   0.00000   0.00286   2.21532
   D31        0.09833  -0.00009   0.00043   0.00000   0.00044   0.09877
   D32        0.38129  -0.00010  -0.02092   0.00000  -0.02088   0.36041
   D33       -2.64397   0.00020  -0.00589   0.00000  -0.00586  -2.64983
   D34        1.98847  -0.00005  -0.00512   0.00000  -0.00511   1.98336
   D35        2.54923  -0.00018  -0.01096   0.00000  -0.01095   2.53828
   D36       -0.47602   0.00013   0.00406   0.00000   0.00408  -0.47195
   D37       -2.12677  -0.00012   0.00483   0.00000   0.00483  -2.12195
   D38       -1.70028   0.00003  -0.01495   0.00000  -0.01495  -1.71523
   D39        1.55765   0.00033   0.00007   0.00000   0.00008   1.55772
   D40       -0.09310   0.00009   0.00084   0.00000   0.00083  -0.09228
   D41       -0.11594   0.00015  -0.00879   0.00000  -0.00873  -0.12468
   D42        2.05627   0.00021   0.00708   0.00000   0.00699   2.06326
   D43       -2.16097   0.00024  -0.00036   0.00000  -0.00037  -2.16134
   D44       -0.09159   0.00009  -0.00045   0.00000  -0.00046  -0.09205
   D45        1.63267  -0.00004  -0.00518   0.00000  -0.00518   1.62749
   D46       -2.04898  -0.00016  -0.00202   0.00000  -0.00205  -2.05103
   D47       -0.22241  -0.00014  -0.00602   0.00000  -0.00602  -0.22843
   D48        2.95868   0.00017   0.01089   0.00000   0.01088   2.96955
   D49       -1.63724   0.00011   0.00214   0.00000   0.00210  -1.63514
   D50        1.70728   0.00022   0.01119   0.00000   0.01121   1.71850
   D51       -0.40933   0.00009   0.01411   0.00000   0.01406  -0.39528
   D52       -2.44429  -0.00001   0.00784   0.00000   0.00781  -2.43648
   D53       -0.48717  -0.00002   0.01266   0.00000   0.01266  -0.47451
   D54        2.54198  -0.00028  -0.00104   0.00000  -0.00100   2.54098
   D55       -2.07001  -0.00007  -0.00113   0.00000  -0.00112  -2.07113
   D56        1.95831   0.00039   0.01849   0.00000   0.01849   1.97680
   D57       -0.20670   0.00020   0.01857   0.00000   0.01859  -0.18811
   D58       -2.21773   0.00016   0.01659   0.00000   0.01661  -2.20112
   D59       -1.20578   0.00008   0.00414   0.00000   0.00412  -1.20166
   D60        2.91240  -0.00012   0.00423   0.00000   0.00422   2.91661
   D61        0.90137  -0.00015   0.00225   0.00000   0.00223   0.90360
   D62       -2.89679   0.00019   0.01361   0.00000   0.01363  -2.88316
   D63        1.22138  -0.00001   0.01370   0.00000   0.01372   1.23511
   D64       -0.78964  -0.00004   0.01172   0.00000   0.01174  -0.77790
   D65        0.04243  -0.00006  -0.00004   0.00000  -0.00004   0.04239
   D66       -2.15754  -0.00005  -0.00660   0.00000  -0.00666  -2.16419
   D67        1.91139  -0.00010  -0.00561   0.00000  -0.00567   1.90572
   D68        1.41800  -0.00021  -0.00256   0.00000  -0.00243   1.41557
   D69       -0.78197  -0.00021  -0.00911   0.00000  -0.00905  -0.79101
   D70       -2.99623  -0.00026  -0.00813   0.00000  -0.00806  -3.00428
   D71        3.03739   0.00043  -0.00257   0.00000  -0.00244   3.03495
   D72        0.83742   0.00044  -0.00912   0.00000  -0.00906   0.82836
   D73       -1.37684   0.00038  -0.00813   0.00000  -0.00807  -1.38491
   D74       -1.62631  -0.00006  -0.00379   0.00000  -0.00374  -1.63005
   D75        2.45691  -0.00005  -0.01034   0.00000  -0.01036   2.44655
   D76        0.24265  -0.00010  -0.00936   0.00000  -0.00937   0.23329
   D77        0.56113  -0.00008  -0.01556   0.00000  -0.01556   0.54557
   D78       -0.72269  -0.00001  -0.00096   0.00000  -0.00096  -0.72365
   D79       -2.93173  -0.00016  -0.00204   0.00000  -0.00204  -2.93376
   D80        1.35929  -0.00002  -0.00119   0.00000  -0.00119   1.35809
   D81        2.45837   0.00012  -0.00072   0.00000  -0.00072   2.45766
   D82        0.24934  -0.00003  -0.00180   0.00000  -0.00180   0.24754
   D83       -1.74283   0.00011  -0.00096   0.00000  -0.00096  -1.74379
   D84       -3.08466   0.00013   0.00064   0.00000   0.00064  -3.08402
   D85        0.01778   0.00000   0.00040   0.00000   0.00040   0.01817
   D86       -1.06608  -0.00009  -0.00060   0.00000  -0.00060  -1.06669
   D87        3.12406  -0.00011  -0.00074   0.00000  -0.00074   3.12332
   D88        1.03979  -0.00009  -0.00043   0.00000  -0.00043   1.03936
   D89        1.10611   0.00007   0.00022   0.00000   0.00022   1.10633
   D90       -0.98694   0.00004   0.00009   0.00000   0.00009  -0.98685
   D91       -3.07120   0.00007   0.00039   0.00000   0.00039  -3.07081
   D92       -3.10024   0.00002  -0.00025   0.00000  -0.00025  -3.10049
   D93        1.08990  -0.00001  -0.00038   0.00000  -0.00038   1.08952
   D94       -0.99436   0.00001  -0.00007   0.00000  -0.00007  -0.99444
   D95       -0.59817   0.00020  -0.00072   0.00000  -0.00072  -0.59889
   D96        1.58062   0.00011  -0.00057   0.00000  -0.00058   1.58004
   D97       -2.70096   0.00023   0.00042   0.00000   0.00042  -2.70054
   D98       -2.81357   0.00008  -0.00179   0.00000  -0.00178  -2.81536
   D99       -0.63478  -0.00002  -0.00164   0.00000  -0.00164  -0.63643
   D100       1.36682   0.00010  -0.00064   0.00000  -0.00064   1.36618
   D101       1.36804   0.00006  -0.00151   0.00000  -0.00151   1.36654
   D102      -2.73635  -0.00004  -0.00136   0.00000  -0.00136  -2.73772
   D103      -0.73475   0.00008  -0.00036   0.00000  -0.00036  -0.73511
         Item               Value     Threshold  Converged?
 Maximum Force            0.004589     0.000450     NO 
 RMS     Force            0.000460     0.000300     NO 
 Maximum Displacement     0.201597     0.001800     NO 
 RMS     Displacement     0.040136     0.001200     NO 
 Predicted change in Energy=-6.427874D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 19:27:39 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.282433    0.700009   -0.775578
      2          6           0       -2.254379   -0.793874   -1.022328
      3          6           0       -3.622673   -1.463529   -0.995251
      4          1           0       -3.496960   -2.527550   -1.160076
      5          1           0       -4.273087   -1.099846   -1.784802
      6          1           0       -4.116500   -1.315386   -0.040304
      7          7           0       -1.306552   -1.364600   -0.060208
      8          1           0       -1.821228   -0.902759   -2.015242
      9          1           0       -0.897822   -2.200683   -0.449577
     10          1           0       -1.789556   -1.638505    0.786530
     11          8           0       -3.210091    1.436087   -1.317730
     12          1           0       -3.858296    0.933275   -1.816076
     13          8           0       -1.422064    1.247041   -0.104619
     14         29           0        0.073720    0.037150    0.578526
     15         17           0        1.330274    1.821584    1.304190
     16          6           0        2.272031   -0.747015   -1.291978
     17          6           0        2.752978   -1.149269    0.086078
     18          6           0        3.644181   -2.383677    0.081826
     19          1           0        3.113899   -3.248767   -0.307009
     20          1           0        3.963591   -2.599763    1.095984
     21          1           0        4.524271   -2.216503   -0.527075
     22          7           0        1.587731   -1.287702    0.976017
     23          1           0        3.322530   -0.293101    0.440231
     24          1           0        1.251332   -2.240887    0.943970
     25          1           0        1.892663   -1.138889    1.927269
     26          8           0        3.205885   -0.840326   -2.212142
     27          1           0        2.866632   -0.525963   -3.056174
     28          8           0        1.156497   -0.339039   -1.522189
     29          8           0       -0.082125    3.833267   -0.865564
     30          8           0       -1.095949   -0.317374    2.661378
     31          1           0       -0.934921    3.402871   -0.886524
     32          1           0       -1.451624    0.484887    3.043023
     33          1           0       -0.670658   -0.780882    3.382346
     34          1           0        0.430093    3.296140   -0.253632
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514384   0.000000
     3  C    2.554486   1.523614   0.000000
     4  H    3.469878   2.137432   1.084026   0.000000
     5  H    2.867179   2.179488   1.085677   1.740975   0.000000
     6  H    2.822454   2.168834   1.085235   1.762686   1.764724
     7  N    2.393054   1.466212   2.499702   2.712941   3.441605
     8  H    2.078063   1.088740   2.144772   2.485826   2.470537
     9  H    3.230703   2.036518   2.875060   2.714253   3.793031
    10  H    2.855128   2.049739   2.562358   2.737682   3.615222
    11  O    1.302417   2.444049   2.946522   3.977131   2.789099
    12  H    1.902733   2.487092   2.544394   3.540934   2.075237
    13  O    1.220517   2.387524   3.603206   4.434717   4.056997
    14  Cu   2.797219   2.945060   4.288605   4.727598   5.076693
    15  Cl   4.316829   5.010294   6.372683   6.949083   7.033796
    16  C    4.806630   4.534677   5.945501   6.038953   6.573122
    17  C    5.433014   5.140865   6.474331   6.520297   7.271054
    18  C    6.735653   6.208031   7.403643   7.249753   8.235026
    19  H    6.703192   5.946141   7.003010   6.704575   7.833856
    20  H    7.307808   6.812608   7.950829   7.794539   8.853899
    21  H    7.409387   6.944009   8.195051   8.052179   8.956691
    22  N    4.690122   4.358791   5.573609   5.652804   6.481250
    23  H    5.820659   5.787208   7.187932   7.352496   7.955816
    24  H    4.908483   4.272024   5.302904   5.201486   6.266369
    25  H    5.302674   5.100698   6.250236   6.364598   7.197046
    26  O    5.878604   5.588587   6.964080   6.991545   7.495665
    27  H    5.763419   5.516617   6.872955   6.935188   7.274703
    28  O    3.669235   3.477184   4.937875   5.155130   5.488913
    29  O    3.829721   5.114069   6.372469   7.225499   6.537948
    30  O    3.775642   3.890848   4.590091   5.025260   5.520415
    31  H    3.022178   4.401372   5.560367   6.465970   5.676682
    32  H    3.913852   4.336672   4.981710   5.560955   5.812051
    33  H    4.698850   4.680758   5.323886   5.627826   6.307032
    34  H    3.790794   4.952322   6.295186   7.082284   6.617332
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.810450   0.000000
     8  H    3.055964   2.073728   0.000000
     9  H    3.363204   1.008813   2.233516   0.000000
    10  H    2.490528   1.012563   2.896938   1.624560   0.000000
    11  O    3.166070   3.612294   2.808143   4.396178   3.987348
    12  H    2.876892   3.856773   2.749606   4.522546   4.203248
    13  O    3.718891   2.614571   2.903696   3.504372   3.042297
    14  Cu   4.446375   2.068341   3.346923   2.647412   2.514534
    15  Cl   6.427721   4.355020   5.326598   4.921254   4.687593
    16  C    6.534758   3.834700   4.159584   3.587584   4.648811
    17  C    6.872648   4.067868   5.039809   3.836762   4.622186
    18  C    7.834816   5.056526   6.038337   4.576644   5.529683
    19  H    7.489177   4.811589   5.725146   4.148821   5.275665
    20  H    8.260063   5.535053   6.784076   5.116772   5.841103
    21  H    8.701258   5.911193   6.648754   5.422670   6.474879
    22  N    5.794129   3.075150   4.551573   3.007295   3.400740
    23  H    7.524304   4.777756   5.732302   4.716143   5.297496
    24  H    5.535248   2.884272   4.470811   2.561729   3.103974
    25  H    6.325546   3.773061   5.421452   3.816230   3.887112
    26  O    7.652443   5.026705   5.031355   4.668792   5.880778
    27  H    7.647404   5.205246   4.816798   4.875464   6.138747
    28  O    5.563608   3.042330   3.070461   2.972615   3.962073
    29  O    6.592865   5.400522   5.174571   6.103029   5.965319
    30  O    4.173588   2.923707   4.768593   3.641997   2.396149
    31  H    5.753302   4.852801   4.538501   5.620686   5.380054
    32  H    4.455273   3.615479   5.258157   4.440410   3.116850
    33  H    4.886108   3.549122   5.520202   4.092808   2.953932
    34  H    6.479444   4.977534   5.079613   5.658341   5.509945
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959864   0.000000
    13  O    2.168967   2.993787   0.000000
    14  Cu   4.041810   4.690193   2.041542   0.000000
    15  Cl   5.257185   6.119348   3.144870   2.299939   0.000000
    16  C    5.900870   6.378007   4.362616   2.991032   3.771564
    17  C    6.649281   7.187776   4.817639   2.971282   3.511958
    18  C    7.970596   8.419701   6.235681   4.342270   4.953035
    19  H    7.934877   8.269115   6.389696   4.563345   5.611215
    20  H    8.577635   9.063353   6.726413   4.727808   5.150341
    21  H    8.589931   9.047103   6.894455   5.109669   5.464549
    22  N    5.974898   6.510586   4.080633   2.050722   3.137139
    23  H    6.982526   7.626217   5.017975   3.268480   3.031073
    24  H    6.208037   6.618267   4.517989   2.590323   4.079174
    25  H    6.572566   7.167986   4.561650   2.551613   3.077159
    26  O    6.866351   7.294188   5.496969   4.285820   4.792522
    27  H    6.618035   6.992272   5.499830   4.618279   5.184992
    28  O    4.718047   5.182017   3.342773   2.393100   3.561869
    29  O    3.966749   4.855193   3.010489   4.064504   3.278654
    30  O    4.835030   5.407612   3.194446   2.414971   3.507657
    31  H    3.038186   3.938159   2.344416   3.806810   3.525734
    32  H    4.797203   5.440953   3.238735   2.932727   3.542493
    33  H    5.783977   6.334269   4.103170   3.014081   3.885266
    34  H    4.224103   5.139518   2.766135   3.382382   2.326253
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513987   0.000000
    18  C    2.539447   1.522506   0.000000
    19  H    2.817386   2.166258   1.086634   0.000000
    20  H    3.463583   2.142294   1.085003   1.763965   0.000000
    21  H    2.795900   2.156948   1.083174   1.761575   1.759423
    22  N    2.429899   1.472737   2.495942   2.796627   2.716727
    23  H    2.076087   1.087584   2.145325   3.055791   2.482269
    24  H    2.876273   2.045128   2.547432   2.459660   2.740118
    25  H    3.265124   2.032297   2.832485   3.306811   2.667195
    26  O    1.314341   2.362708   2.799343   3.072227   3.822752
    27  H    1.874781   3.205492   3.728636   3.877204   4.769107
    28  O    1.209900   2.406605   3.597496   3.711415   4.454826
    29  O    5.167482   5.811119   7.309808   7.789850   7.848526
    30  O    5.211229   4.705152   5.778627   5.926821   5.767036
    31  H    5.260274   5.938731   7.442446   7.808525   7.997335
    32  H    5.845975   5.393762   6.554737   6.782838   6.529209
    33  H    5.523575   4.766799   5.663941   5.833067   5.478325
    34  H    4.562675   5.027212   6.534770   7.074000   7.004909
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427131   0.000000
    23  H    2.465632   2.070224   0.000000
    24  H    3.588412   1.011312   2.887470   0.000000
    25  H    3.756383   1.009955   2.229609   1.610149   0.000000
    26  O    2.543906   3.603183   2.710746   3.967732   4.352977
    27  H    3.464396   4.298186   3.533684   4.642339   5.114587
    28  O    3.982088   2.706835   2.923167   3.115760   3.616691
    29  O    7.611385   5.692466   5.506695   6.476717   6.035068
    30  O    6.734969   3.314229   4.945406   3.486993   3.185217
    31  H    7.842789   5.642190   5.791923   6.323164   6.044852
    32  H    7.466889   4.080719   5.492935   4.375138   3.881470
    33  H    6.658219   3.338804   4.983927   3.430938   2.969181
    34  H    6.872140   4.885056   4.661576   5.724277   5.154117
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962449   0.000000
    28  O    2.219756   2.304911   0.000000
    29  O    5.870839   5.700598   4.401532   0.000000
    30  O    6.521537   6.959595   4.751443   5.540305   0.000000
    31  H    6.075216   5.881744   4.333588   0.955480   5.143322
    32  H    7.146001   7.541177   5.321871   5.325809   0.956964
    33  H    6.806572   7.350643   5.252446   6.299324   0.956822
    34  H    5.352675   5.329112   3.918090   0.961943   4.887082
                   31         32         33         34
    31  H    0.000000
    32  H    4.921682   0.000000
    33  H    5.983049   1.525522   0.000000
    34  H    1.508379   4.723551   5.572620   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.54D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.512373   -0.134107   -0.592994
      2          6           0       -2.091697   -1.587944   -0.540553
      3          6           0       -3.222486   -2.561088   -0.231185
      4          1           0       -2.820698   -3.567246   -0.194814
      5          1           0       -3.988273   -2.558186   -1.000767
      6          1           0       -3.686630   -2.337110    0.723875
      7          7           0       -0.974639   -1.672037    0.405432
      8          1           0       -1.698551   -1.798772   -1.533701
      9          1           0       -0.374922   -2.440918    0.146850
     10          1           0       -1.319193   -1.866533    1.337492
     11          8           0       -3.632811    0.203297   -1.164890
     12          1           0       -4.145074   -0.545012   -1.479469
     13          8           0       -1.799163    0.747893   -0.142362
     14         29           0        0.003604    0.140114    0.598266
     15         17           0        0.763384    2.300229    0.813576
     16          6           0        2.229973   -0.450157   -1.309910
     17          6           0        2.874656   -0.402957    0.059145
     18          6           0        4.066799   -1.339196    0.201536
     19          1           0        3.772291   -2.374474    0.052412
     20          1           0        4.486293   -1.237980    1.197032
     21          1           0        4.834529   -1.091674   -0.521368
     22          7           0        1.840040   -0.634172    1.081428
     23          1           0        3.207483    0.626286    0.171939
     24          1           0        1.774714   -1.624445    1.275961
     25          1           0        2.142921   -0.206905    1.944976
     26          8           0        3.103783   -0.502753   -2.290308
     27          1           0        2.647484   -0.479024   -3.137382
     28          8           0        1.034922   -0.400864   -1.492345
     29          8           0       -1.256444    3.356869   -1.542986
     30          8           0       -0.913158   -0.033019    2.825743
     31          1           0       -1.959671    2.729752   -1.384442
     32          1           0       -1.453101    0.715829    3.077671
     33          1           0       -0.340109   -0.202365    3.573035
     34          1           0       -0.585615    3.116336   -0.896869
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4677171      0.2863521      0.2600780
 Leave Link  202 at Wed May 26 19:27:40 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.4113060899 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2556
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     153
 GePol: Fraction of low-weight points (<1% of avg)   =       5.99%
 GePol: Cavity surface area                          =    343.335 Ang**2
 GePol: Cavity volume                                =    362.909 Ang**3
 Leave Link  301 at Wed May 26 19:27:40 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.94D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  7.83D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 19:27:41 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 19:27:41 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999775    0.020847   -0.001076   -0.003780 Ang=   2.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999842   -0.017408    0.000868    0.003535 Ang=  -2.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.33D-01
 Max alpha theta=  3.065 degrees.
 Max  beta theta=  3.060 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Wed May 26 19:27:45 2021, MaxMem=  4294967296 cpu:        55.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19599408.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2540.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   2522    902.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2540.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.35D-10 for   2045   2039.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.33D-15 for    305.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.73D-15 for   1881    718.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2406.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.76D-16 for   2551   1271.
 E= -2900.40341480640    
 DIIS: error= 5.70D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40341480640     IErMin= 1 ErrMin= 5.70D-04
 ErrMax= 5.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-04 BMatP= 7.02D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.193 Goal=   None    Shift=    0.000
 Gap=   226.010 Goal=   None    Shift=    0.000
 RMSDP=1.95D-04 MaxDP=2.79D-02              OVMax= 1.71D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.24D-04    CP:  1.00D+00
 E= -2900.40343531897     Delta-E=       -0.000020512573 Rises=F Damp=F
 DIIS: error= 3.91D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40343531897     IErMin= 2 ErrMin= 3.91D-05
 ErrMax= 3.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 7.02D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.921D-02 0.991D+00
 Coeff:      0.921D-02 0.991D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.43D-05 MaxDP=3.93D-03 DE=-2.05D-05 OVMax= 3.78D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  1.00D+00  1.05D+00
 E= -2900.40343526625     Delta-E=        0.000000052723 Rises=F Damp=F
 DIIS: error= 4.47D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2900.40343531897     IErMin= 2 ErrMin= 3.91D-05
 ErrMax= 4.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-06 BMatP= 5.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-02 0.527D+00 0.476D+00
 Coeff:     -0.251D-02 0.527D+00 0.476D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.36D-06 MaxDP=3.47D-04 DE= 5.27D-08 OVMax= 2.25D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.77D-06    CP:  1.00D+00  1.05D+00  6.83D-01
 E= -2900.40343646974     Delta-E=       -0.000001203490 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40343646974     IErMin= 4 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 5.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.863D-03 0.109D+00 0.124D+00 0.768D+00
 Coeff:     -0.863D-03 0.109D+00 0.124D+00 0.768D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=8.77D-05 DE=-1.20D-06 OVMax= 3.01D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.00D+00  1.06D+00  7.10D-01  9.52D-01
 E= -2900.40343647647     Delta-E=       -0.000000006734 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40343647647     IErMin= 5 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 4.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04-0.346D-01-0.172D-01 0.402D+00 0.649D+00
 Coeff:     -0.138D-04-0.346D-01-0.172D-01 0.402D+00 0.649D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=2.52D-04 DE=-6.73D-09 OVMax= 1.07D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.99D-07    CP:  1.00D+00  1.06D+00  7.30D-01  1.08D+00  8.02D-01
 E= -2900.40343647994     Delta-E=       -0.000000003463 Rises=F Damp=F
 DIIS: error= 2.85D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40343647994     IErMin= 6 ErrMin= 2.85D-07
 ErrMax= 2.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-10 BMatP= 1.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-04-0.212D-01-0.142D-01 0.139D+00 0.280D+00 0.617D+00
 Coeff:      0.400D-04-0.212D-01-0.142D-01 0.139D+00 0.280D+00 0.617D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.70D-07 MaxDP=4.71D-05 DE=-3.46D-09 OVMax= 2.54D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.06D+00  7.36D-01  1.11D+00  8.12D-01
                    CP:  8.55D-01
 E= -2900.40343648024     Delta-E=       -0.000000000300 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40343648024     IErMin= 7 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-11 BMatP= 7.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.132D-02-0.143D-02-0.758D-02-0.766D-02 0.144D+00
 Coeff-Com:  0.874D+00
 Coeff:      0.106D-04-0.132D-02-0.143D-02-0.758D-02-0.766D-02 0.144D+00
 Coeff:      0.874D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=2.36D-05 DE=-3.00D-10 OVMax= 2.48D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.44D-08    CP:  1.00D+00  1.06D+00  7.36D-01  1.12D+00  8.10D-01
                    CP:  9.98D-01  9.50D-01
 E= -2900.40343648019     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -2900.40343648024     IErMin= 8 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 4.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.907D-06 0.162D-02 0.796D-03-0.181D-01-0.348D-01 0.586D-02
 Coeff-Com:  0.436D+00 0.609D+00
 Coeff:      0.907D-06 0.162D-02 0.796D-03-0.181D-01-0.348D-01 0.586D-02
 Coeff:      0.436D+00 0.609D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.14D-08 MaxDP=3.83D-06 DE= 4.91D-11 OVMax= 1.75D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00  1.06D+00  7.37D-01  1.12D+00  8.18D-01
                    CP:  9.84D-01  1.11D+00  9.14D-01
 E= -2900.40343648015     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 7 EnMin= -2900.40343648024     IErMin= 9 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-12 BMatP= 1.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-05 0.106D-02 0.699D-03-0.638D-02-0.149D-01-0.294D-01
 Coeff-Com: -0.446D-02 0.294D+00 0.760D+00
 Coeff:     -0.207D-05 0.106D-02 0.699D-03-0.638D-02-0.149D-01-0.294D-01
 Coeff:     -0.446D-02 0.294D+00 0.760D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=2.38D-06 DE= 3.91D-11 OVMax= 2.02D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.06D+00  7.37D-01  1.12D+00  8.16D-01
                    CP:  1.00D+00  1.10D+00  1.16D+00  1.34D+00
 E= -2900.40343648017     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 7 EnMin= -2900.40343648024     IErMin=10 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-12 BMatP= 6.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-06-0.102D-02-0.534D-03 0.108D-01 0.207D-01 0.206D-02
 Coeff-Com: -0.239D+00-0.364D+00-0.192D+00 0.176D+01
 Coeff:     -0.196D-06-0.102D-02-0.534D-03 0.108D-01 0.207D-01 0.206D-02
 Coeff:     -0.239D+00-0.364D+00-0.192D+00 0.176D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.38D-08 MaxDP=4.33D-06 DE=-2.18D-11 OVMax= 4.46D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.91D-09    CP:  1.00D+00  1.06D+00  7.37D-01  1.12D+00  8.13D-01
                    CP:  1.01D+00  1.15D+00  1.53D+00  2.69D+00  2.46D+00
 E= -2900.40343648017     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 7.99D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin= 7 EnMin= -2900.40343648024     IErMin=11 ErrMin= 7.99D-08
 ErrMax= 7.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 3.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.256D-05-0.208D-02-0.128D-02 0.151D-01 0.337D-01 0.385D-01
 Coeff-Com: -0.144D+00-0.632D+00-0.107D+01 0.114D+01 0.162D+01
 Coeff:      0.256D-05-0.208D-02-0.128D-02 0.151D-01 0.337D-01 0.385D-01
 Coeff:     -0.144D+00-0.632D+00-0.107D+01 0.114D+01 0.162D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.88D-08 MaxDP=7.74D-06 DE=-9.09D-13 OVMax= 7.93D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.64D-08    CP:  1.00D+00  1.06D+00  7.36D-01  1.12D+00  8.09D-01
                    CP:  1.02D+00  1.19D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00
 E= -2900.40343648019     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 3.13D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin= 7 EnMin= -2900.40343648024     IErMin=12 ErrMin= 3.13D-08
 ErrMax= 3.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-13 BMatP= 2.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05-0.393D-03-0.267D-03 0.113D-02 0.510D-02 0.123D-01
 Coeff-Com:  0.459D-01-0.106D+00-0.296D+00-0.292D+00 0.640D+00 0.991D+00
 Coeff:      0.111D-05-0.393D-03-0.267D-03 0.113D-02 0.510D-02 0.123D-01
 Coeff:      0.459D-01-0.106D+00-0.296D+00-0.292D+00 0.640D+00 0.991D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.53D-08 MaxDP=3.37D-06 DE=-1.64D-11 OVMax= 3.42D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.63D-09    CP:  1.00D+00  1.06D+00  7.37D-01  1.12D+00  8.08D-01
                    CP:  1.03D+00  1.22D+00  2.47D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.53D+00
 E= -2900.40343648020     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin= 7 EnMin= -2900.40343648024     IErMin=13 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-13 BMatP= 7.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-06 0.453D-03 0.279D-03-0.414D-02-0.754D-02-0.650D-02
 Coeff-Com:  0.646D-01 0.133D+00 0.181D+00-0.491D+00-0.184D+00 0.499D+00
 Coeff-Com:  0.815D+00
 Coeff:     -0.259D-06 0.453D-03 0.279D-03-0.414D-02-0.754D-02-0.650D-02
 Coeff:      0.646D-01 0.133D+00 0.181D+00-0.491D+00-0.184D+00 0.499D+00
 Coeff:      0.815D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=1.90D-06 DE=-1.09D-11 OVMax= 1.31D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.58D-09    CP:  1.00D+00  1.06D+00  7.37D-01  1.12D+00  8.08D-01
                    CP:  1.03D+00  1.23D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00  1.54D+00
 E= -2900.40343648011     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 7.33D-09 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin= 7 EnMin= -2900.40343648024     IErMin=14 ErrMin= 7.33D-09
 ErrMax= 7.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 1.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-06 0.193D-03 0.126D-03-0.143D-02-0.291D-02-0.364D-02
 Coeff-Com:  0.151D-01 0.540D-01 0.102D+00-0.119D+00-0.145D+00 0.215D-01
 Coeff-Com:  0.266D+00 0.813D+00
 Coeff:     -0.224D-06 0.193D-03 0.126D-03-0.143D-02-0.291D-02-0.364D-02
 Coeff:      0.151D-01 0.540D-01 0.102D+00-0.119D+00-0.145D+00 0.215D-01
 Coeff:      0.266D+00 0.813D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.64D-09 MaxDP=4.71D-07 DE= 9.28D-11 OVMax= 1.56D-07

 Error on total polarization charges =  0.01424
 SCF Done:  E(UBHandHLYP) =  -2900.40343648     A.U. after   14 cycles
            NFock= 14  Conv=0.26D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890748659484D+03 PE=-1.079934079319D+04 EE= 3.041777391132D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 19:31:43 2021, MaxMem=  4294967296 cpu:      3710.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.14701051D+03


 **** Warning!!: The largest beta MO coefficient is  0.14575044D+03

 Leave Link  801 at Wed May 26 19:31:43 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 19:31:50 2021, MaxMem=  4294967296 cpu:       117.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 19:31:51 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 19:39:15 2021, MaxMem=  4294967296 cpu:      7064.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 2.06D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.13D+01 4.29D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.42D-01 9.82D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.85D-03 3.65D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.96D-05 7.02D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.63D-07 2.79D-05.
     98 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.30D-09 2.83D-06.
     37 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 1.85D-11 2.42D-07.
      4 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.33D-13 1.39D-08.
      3 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.35D-15 2.30D-09.
      2 vectors produced by pass 10 Test12= 5.85D-14 1.00D-09 XBig12= 5.44D-16 1.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   756 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.91 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 20:12:48 2021, MaxMem=  4294967296 cpu:     32130.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Wed May 26 20:13:00 2021, MaxMem=  4294967296 cpu:       195.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 20:13:00 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 20:18:23 2021, MaxMem=  4294967296 cpu:      5162.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-7.90209974D-01-7.31490356D+00 1.69350889D+00
 Polarizability= 1.90873337D+02 5.99170858D+00 1.72401760D+02
                 9.14117761D+00 3.41222450D+00 1.61447909D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001152763   -0.000494611   -0.000136204
      2        6          -0.000014289    0.000021115   -0.000217827
      3        6          -0.000158850    0.000016371    0.000211237
      4        1           0.000379764   -0.000163056    0.000055701
      5        1           0.000252508    0.000094558   -0.000517417
      6        1          -0.000114646    0.000086993    0.000371544
      7        7           0.000218168   -0.000580750    0.000533952
      8        1           0.000364913   -0.000043534    0.000064127
      9        1          -0.000147814    0.000227265   -0.000049168
     10        1           0.000068643   -0.000010304   -0.000362377
     11        8           0.000548702   -0.000244434    0.000427533
     12        1          -0.000251458    0.000527955   -0.000087613
     13        8          -0.000487284   -0.000023981   -0.000308822
     14       29           0.000397900   -0.000373832    0.000304368
     15       17           0.000121563   -0.000249830   -0.000195417
     16        6           0.000224660   -0.000142239    0.000062206
     17        6           0.000013372    0.000189277    0.000027452
     18        6          -0.000003670   -0.000050575   -0.000048306
     19        1          -0.000020064   -0.000005472   -0.000085484
     20        1           0.000059442   -0.000006891   -0.000025203
     21        1           0.000002105   -0.000004242   -0.000002464
     22        7          -0.000136469    0.000117637   -0.000213106
     23        1          -0.000060979    0.000002396   -0.000006328
     24        1          -0.000179356   -0.000078723    0.000118518
     25        1           0.000076230    0.000068351    0.000043151
     26        8          -0.000089506    0.000025214    0.000003537
     27        1          -0.000006264    0.000064601    0.000009392
     28        8          -0.000057187    0.000025981    0.000035037
     29        8           0.000151596    0.000573615   -0.000012227
     30        8           0.000010476    0.000007342    0.000090368
     31        1           0.000252177   -0.000177591    0.000112539
     32        1           0.000017729   -0.000031318   -0.000152862
     33        1          -0.000182213   -0.000010430    0.000065018
     34        1          -0.000097136    0.000643140   -0.000114854
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001152763 RMS     0.000250427
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 20:18:23 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004634511 RMS     0.000395738
 Search for a local minimum.
 Step number  12 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .39574D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  0 -1  1  0  0  1  0
     Eigenvalues ---   -0.00025  -0.00012   0.00050   0.00138   0.00159
     Eigenvalues ---    0.00178   0.00210   0.00266   0.00272   0.00333
     Eigenvalues ---    0.00412   0.00488   0.00642   0.00782   0.00950
     Eigenvalues ---    0.01032   0.01219   0.01263   0.01322   0.01640
     Eigenvalues ---    0.01734   0.01947   0.02264   0.02497   0.02868
     Eigenvalues ---    0.03046   0.03207   0.03338   0.03659   0.03830
     Eigenvalues ---    0.03909   0.04008   0.04228   0.04524   0.04700
     Eigenvalues ---    0.04767   0.04803   0.04893   0.05010   0.05021
     Eigenvalues ---    0.05431   0.05803   0.05969   0.06240   0.06386
     Eigenvalues ---    0.06731   0.07578   0.08707   0.09779   0.10534
     Eigenvalues ---    0.12706   0.13324   0.13351   0.14159   0.14648
     Eigenvalues ---    0.15396   0.15820   0.16131   0.16690   0.17452
     Eigenvalues ---    0.17765   0.19908   0.20749   0.21731   0.24250
     Eigenvalues ---    0.25437   0.25886   0.29234   0.30092   0.30932
     Eigenvalues ---    0.33692   0.33841   0.35545   0.35858   0.35896
     Eigenvalues ---    0.36058   0.36124   0.36389   0.36544   0.37017
     Eigenvalues ---    0.37248   0.42342   0.47252   0.47810   0.48119
     Eigenvalues ---    0.48584   0.50783   0.55116   0.55275   0.55950
     Eigenvalues ---    0.57070   0.57752   0.58191   0.59509   0.81016
     Eigenvalues ---    0.90640
 Eigenvalue     1 is  -2.45D-04 should be greater than     0.000000 Eigenvector:
                          D54       D77       D41       D55       D43
   1                   -0.36385   0.35758  -0.35472  -0.34306  -0.34158
                          D53       D42       A33       D72       D66
   1                   -0.33191  -0.32947  -0.11014  -0.10824  -0.10303
 Eigenvalue     2 is  -1.19D-04 should be greater than     0.000000 Eigenvector:
                          D75       D72       D69       D66       D76
   1                   -0.32007  -0.31701  -0.31422  -0.31160  -0.29986
                          D73       D70       D67       A58       A59
   1                   -0.29679  -0.29401  -0.29139   0.24776  -0.21745
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.83298344D-04 EMin=-2.45145888D-04
 Quintic linear search produced a step of -0.21967.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.613
 Iteration  1 RMS(Cart)=  0.12350908 RMS(Int)=  0.01214663
 Iteration  2 RMS(Cart)=  0.01990026 RMS(Int)=  0.00069245
 Iteration  3 RMS(Cart)=  0.00083793 RMS(Int)=  0.00020354
 Iteration  4 RMS(Cart)=  0.00000215 RMS(Int)=  0.00020354
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020354
 ITry= 1 IFail=0 DXMaxC= 8.00D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86177   0.00006   0.00007  -0.00057  -0.00040   2.86137
    R2        2.46121  -0.00019  -0.00009  -0.00161  -0.00171   2.45950
    R3        2.30644   0.00014   0.00013   0.00098   0.00119   2.30763
    R4        2.87921  -0.00033  -0.00034  -0.00098  -0.00132   2.87790
    R5        2.77074  -0.00002  -0.00046   0.00105   0.00053   2.77127
    R6        2.05742   0.00008   0.00002   0.00044   0.00047   2.05789
    R7        2.04851   0.00018  -0.00008   0.00033   0.00025   2.04876
    R8        2.05163   0.00025   0.00007   0.00038   0.00044   2.05207
    R9        2.05080   0.00041  -0.00029   0.00078   0.00050   2.05129
   R10        1.90638  -0.00024   0.00003  -0.00029  -0.00027   1.90611
   R11        1.91347  -0.00033   0.00010  -0.00069  -0.00051   1.91296
   R12        3.90860  -0.00003  -0.00082   0.00101   0.00021   3.90881
   R13        4.52807   0.00006   0.00587   0.06055   0.06637   4.59443
   R14        1.81388  -0.00006   0.00005  -0.00001   0.00005   1.81393
   R15        3.85795   0.00038   0.00085   0.00832   0.00914   3.86709
   R16        4.34626   0.00078  -0.00049   0.00182   0.00132   4.34758
   R17        3.87530  -0.00022   0.00042  -0.00227  -0.00185   3.87346
   R18        4.56363   0.00004  -0.00284  -0.01996  -0.02285   4.54079
   R19        4.39598   0.00058   0.00003   0.03721   0.03723   4.43321
   R20        2.86102  -0.00013   0.00007   0.00070   0.00076   2.86178
   R21        2.48374  -0.00008   0.00003  -0.00015  -0.00012   2.48362
   R22        2.28638   0.00005  -0.00002   0.00012   0.00010   2.28648
   R23        2.87712   0.00010   0.00004  -0.00059  -0.00055   2.87657
   R24        2.78307   0.00003  -0.00001   0.00031   0.00030   2.78337
   R25        2.05524  -0.00004   0.00000   0.00062   0.00062   2.05586
   R26        2.05344   0.00006   0.00002  -0.00013  -0.00011   2.05333
   R27        2.05036   0.00000   0.00000   0.00023   0.00023   2.05058
   R28        2.04690  -0.00001  -0.00001  -0.00005  -0.00005   2.04685
   R29        1.91110   0.00013  -0.00002   0.00032   0.00031   1.91141
   R30        1.90854   0.00008  -0.00001   0.00000   0.00000   1.90853
   R31        1.81876   0.00001   0.00000   0.00011   0.00011   1.81887
   R32        1.80559  -0.00016  -0.00001   0.00171   0.00169   1.80729
   R33        1.81781  -0.00005   0.00000  -0.00111  -0.00111   1.81670
   R34        1.80840  -0.00008   0.00001  -0.00015  -0.00014   1.80826
   R35        1.80813  -0.00003   0.00001  -0.00008  -0.00007   1.80806
    A1        2.09773   0.00133  -0.00012   0.00533   0.00521   2.10294
    A2        2.11606  -0.00036  -0.00061  -0.00312  -0.00373   2.11233
    A3        2.06874  -0.00097   0.00067  -0.00228  -0.00161   2.06713
    A4        1.99768  -0.00001   0.00183   0.00171   0.00352   2.00120
    A5        1.86402   0.00011  -0.00075  -0.00032  -0.00115   1.86287
    A6        1.82825   0.00009  -0.00144  -0.00143  -0.00279   1.82546
    A7        1.97992  -0.00011   0.00182   0.00051   0.00237   1.98228
    A8        1.90661   0.00009  -0.00127   0.00209   0.00078   1.90739
    A9        1.87793  -0.00016  -0.00057  -0.00305  -0.00358   1.87434
   A10        1.90134  -0.00044   0.00034  -0.00184  -0.00151   1.89983
   A11        1.95828  -0.00047  -0.00055  -0.00300  -0.00354   1.95473
   A12        1.94367   0.00010   0.00099   0.00092   0.00192   1.94559
   A13        1.86262   0.00033  -0.00073   0.00050  -0.00024   1.86238
   A14        1.89711   0.00018  -0.00028   0.00007  -0.00021   1.89690
   A15        1.89821   0.00033   0.00015   0.00340   0.00355   1.90176
   A16        1.90842  -0.00009  -0.00001  -0.00372  -0.00359   1.90483
   A17        1.92374  -0.00019   0.00074  -0.00020   0.00052   1.92426
   A18        1.95006   0.00012  -0.00128  -0.00348  -0.00500   1.94506
   A19        1.86694   0.00011   0.00039  -0.00012   0.00019   1.86713
   A20        1.99379  -0.00010  -0.00143  -0.00376  -0.00525   1.98854
   A21        1.81668   0.00016   0.00181   0.01226   0.01425   1.83093
   A22        1.94666  -0.00007  -0.00308  -0.02320  -0.02631   1.92036
   A23        1.98347   0.00107  -0.00117   0.00508   0.00390   1.98737
   A24        2.02063   0.00024  -0.00068  -0.00045  -0.00131   2.01932
   A25        1.37899  -0.00018  -0.00003  -0.00239  -0.00235   1.37663
   A26        1.68575  -0.00023  -0.00090  -0.00060  -0.00148   1.68427
   A27        1.41379  -0.00008   0.00114   0.01152   0.01258   1.42637
   A28        1.61688   0.00072   0.00032   0.00718   0.00765   1.62453
   A29        1.59154  -0.00021  -0.00314  -0.00894  -0.01206   1.57948
   A30        1.60753  -0.00031   0.00008  -0.00718  -0.00701   1.60052
   A31        1.67739   0.00006   0.00207   0.00670   0.00870   1.68609
   A32        1.66651   0.00009  -0.00008  -0.00442  -0.00439   1.66212
   A33        1.63994   0.00463  -0.00050   0.10756   0.10716   1.74711
   A34        1.97433   0.00019  -0.00006   0.00127   0.00120   1.97553
   A35        2.15997  -0.00014   0.00007  -0.00119  -0.00113   2.15884
   A36        2.14817  -0.00004   0.00000  -0.00028  -0.00029   2.14788
   A37        1.98103  -0.00007  -0.00011   0.00415   0.00403   1.98506
   A38        1.90038  -0.00014   0.00001   0.00055   0.00055   1.90094
   A39        1.82719   0.00004   0.00010  -0.00296  -0.00286   1.82433
   A40        1.96992   0.00017  -0.00012   0.00002  -0.00011   1.96982
   A41        1.90988   0.00003   0.00004  -0.00043  -0.00039   1.90950
   A42        1.86667  -0.00003   0.00012  -0.00191  -0.00179   1.86488
   A43        1.93994  -0.00005  -0.00003   0.00070   0.00067   1.94061
   A44        1.90835   0.00008   0.00001  -0.00105  -0.00104   1.90731
   A45        1.93055   0.00001   0.00005   0.00048   0.00053   1.93108
   A46        1.89608   0.00001  -0.00001   0.00028   0.00026   1.89634
   A47        1.89465  -0.00001  -0.00004  -0.00012  -0.00017   1.89448
   A48        1.89335  -0.00004   0.00002  -0.00030  -0.00028   1.89306
   A49        1.98918  -0.00022   0.00061   0.00216   0.00276   1.99194
   A50        1.93605  -0.00007  -0.00026   0.00176   0.00149   1.93754
   A51        1.88628   0.00013  -0.00018  -0.00575  -0.00593   1.88035
   A52        1.90989   0.00016  -0.00018   0.00241   0.00223   1.91212
   A53        1.89274   0.00004   0.00012  -0.00034  -0.00023   1.89251
   A54        1.84331  -0.00003  -0.00016  -0.00064  -0.00080   1.84251
   A55        1.91806  -0.00004   0.00000  -0.00009  -0.00009   1.91796
   A56        1.81078  -0.00048   0.00015  -0.01458  -0.01443   1.79635
   A57        1.09989  -0.00001   0.00013  -0.00040  -0.00034   1.09955
   A58        2.30054   0.00007  -0.00121   0.02975   0.02854   2.32908
   A59        2.03885  -0.00007   0.00096  -0.03293  -0.03161   2.00724
   A60        1.98330  -0.00008   0.00034  -0.00867  -0.00822   1.97509
   A61        2.10100   0.00014  -0.00006   0.01843   0.01844   2.11944
   A62        1.84503  -0.00001  -0.00006   0.00086   0.00073   1.84576
   A63        2.99587   0.00053   0.00028   0.00478   0.00530   3.00116
   A64        3.06474  -0.00041  -0.00094  -0.00299  -0.00383   3.06091
   A65        2.99515   0.00060   0.00077  -0.13618  -0.13541   2.85974
   A66        3.08520   0.00002   0.00371   0.01987   0.02337   3.10858
   A67        3.01023   0.00005   0.00330   0.01438   0.01756   3.02779
   A68        3.05989  -0.00003  -0.00110  -0.01838  -0.01948   3.04041
    D1       -0.71894  -0.00003   0.01223   0.02083   0.03307  -0.68587
    D2       -2.92555   0.00003   0.00913   0.01920   0.02837  -2.89718
    D3        1.36870   0.00013   0.01071   0.02340   0.03413   1.40282
    D4        2.46238   0.00008   0.01378   0.02298   0.03677   2.49915
    D5        0.25577   0.00015   0.01067   0.02135   0.03207   0.28784
    D6       -1.73317   0.00024   0.01226   0.02556   0.03783  -1.69534
    D7        0.05683   0.00006   0.00669   0.00036   0.00705   0.06387
    D8       -3.12343  -0.00004   0.00515  -0.00177   0.00339  -3.12004
    D9        0.04449  -0.00007  -0.00728  -0.00799  -0.01517   0.02932
   D10       -3.05802  -0.00001  -0.00573  -0.00604  -0.01170  -3.06972
   D11       -3.12103   0.00008  -0.00229   0.01506   0.01283  -3.10820
   D12        1.10370   0.00024  -0.00127   0.01745   0.01623   1.11993
   D13       -1.02879   0.00008  -0.00180   0.01452   0.01278  -1.01601
   D14       -0.97585   0.00013  -0.00030   0.01643   0.01608  -0.95977
   D15       -3.03431   0.00029   0.00072   0.01882   0.01948  -3.01483
   D16        1.11639   0.00013   0.00019   0.01589   0.01603   1.13242
   D17        1.11895  -0.00009  -0.00073   0.01436   0.01362   1.13257
   D18       -0.93951   0.00007   0.00029   0.01674   0.01702  -0.92249
   D19       -3.07200  -0.00009  -0.00024   0.01382   0.01357  -3.05843
   D20       -2.64048  -0.00011  -0.00573  -0.01339  -0.01922  -2.65969
   D21        1.59512  -0.00007  -0.00664  -0.01091  -0.01761   1.57751
   D22       -0.41582  -0.00022  -0.00855  -0.02379  -0.03248  -0.44829
   D23        1.42552  -0.00010  -0.00882  -0.01572  -0.02457   1.40095
   D24       -0.62207  -0.00006  -0.00973  -0.01324  -0.02297  -0.64504
   D25       -2.63300  -0.00021  -0.01165  -0.02612  -0.03783  -2.67084
   D26       -0.68551  -0.00003  -0.00797  -0.01655  -0.02455  -0.71005
   D27       -2.73310   0.00001  -0.00888  -0.01407  -0.02294  -2.75604
   D28        1.53915  -0.00014  -0.01079  -0.02695  -0.03781   1.50135
   D29       -1.99474  -0.00013   0.00000  -0.00505  -0.00502  -1.99977
   D30        2.21532   0.00002  -0.00063  -0.00041  -0.00111   2.21420
   D31        0.09877   0.00000  -0.00010  -0.00227  -0.00247   0.09630
   D32        0.36041   0.00010   0.00459   0.01623   0.02093   0.38133
   D33       -2.64983   0.00005   0.00129   0.00186   0.00337  -2.64646
   D34        1.98336  -0.00007   0.00112   0.00508   0.00632   1.98968
   D35        2.53828  -0.00001   0.00240   0.00532   0.00789   2.54618
   D36       -0.47195  -0.00006  -0.00090  -0.00906  -0.00966  -0.48161
   D37       -2.12195  -0.00018  -0.00106  -0.00584  -0.00671  -2.12866
   D38       -1.71523   0.00016   0.00328   0.01096   0.01439  -1.70084
   D39        1.55772   0.00011  -0.00002  -0.00342  -0.00317   1.55455
   D40       -0.09228  -0.00001  -0.00018  -0.00020  -0.00022  -0.09250
   D41       -0.12468   0.00011   0.00192   0.24708   0.24778   0.12310
   D42        2.06326   0.00006  -0.00154   0.22918   0.22672   2.28998
   D43       -2.16134   0.00010   0.00008   0.23855   0.23745  -1.92389
   D44       -0.09205   0.00000   0.00010   0.00195   0.00216  -0.08989
   D45        1.62749  -0.00014   0.00114  -0.02180  -0.02078   1.60671
   D46       -2.05103  -0.00019   0.00045  -0.03082  -0.03015  -2.08117
   D47       -0.22843  -0.00002   0.00132  -0.00521  -0.00400  -0.23243
   D48        2.96955  -0.00004  -0.00239  -0.02508  -0.02737   2.94218
   D49       -1.63514   0.00003  -0.00046  -0.01862  -0.01913  -1.65428
   D50        1.71850  -0.00009  -0.00246  -0.03308  -0.03567   1.68283
   D51       -0.39528  -0.00002  -0.00309  -0.04205  -0.04519  -0.44046
   D52       -2.43648   0.00004  -0.00172  -0.03589  -0.03766  -2.47414
   D53       -0.47451  -0.00028  -0.00278   0.22463   0.22302  -0.25149
   D54        2.54098  -0.00021   0.00022   0.23745   0.23870   2.77968
   D55       -2.07113  -0.00015   0.00025   0.23253   0.23385  -1.83727
   D56        1.97680  -0.00002  -0.00406  -0.03002  -0.03399   1.94280
   D57       -0.18811  -0.00001  -0.00408  -0.03629  -0.04029  -0.22841
   D58       -2.20112  -0.00001  -0.00365  -0.03315  -0.03673  -2.23785
   D59       -1.20166  -0.00007  -0.00090  -0.01309  -0.01400  -1.21566
   D60        2.91661  -0.00006  -0.00093  -0.01935  -0.02030   2.89631
   D61        0.90360  -0.00007  -0.00049  -0.01622  -0.01673   0.88687
   D62       -2.88316  -0.00011  -0.00299  -0.01890  -0.02186  -2.90503
   D63        1.23511  -0.00010  -0.00301  -0.02516  -0.02816   1.20695
   D64       -0.77790  -0.00010  -0.00258  -0.02203  -0.02459  -0.80249
   D65        0.04239  -0.00001   0.00001  -0.00061  -0.00067   0.04172
   D66       -2.16419  -0.00011   0.00146  -0.03699  -0.03550  -2.19969
   D67        1.90572  -0.00015   0.00124  -0.04727  -0.04611   1.85961
   D68        1.41557  -0.00016   0.00053  -0.00095  -0.00058   1.41499
   D69       -0.79101  -0.00026   0.00199  -0.03733  -0.03541  -0.82642
   D70       -3.00428  -0.00030   0.00177  -0.04761  -0.04602  -3.05031
   D71        3.03495   0.00054   0.00054   0.00548   0.00594   3.04089
   D72        0.82836   0.00044   0.00199  -0.03090  -0.02888   0.79948
   D73       -1.38491   0.00040   0.00177  -0.04118  -0.03950  -1.42441
   D74       -1.63005   0.00025   0.00082  -0.00159  -0.00079  -1.63084
   D75        2.44655   0.00014   0.00228  -0.03797  -0.03562   2.41094
   D76        0.23329   0.00011   0.00206  -0.04825  -0.04623   0.18705
   D77        0.54557  -0.00020   0.00342  -0.27491  -0.27150   0.27408
   D78       -0.72365   0.00000   0.00021   0.02318   0.02340  -0.70025
   D79       -2.93376  -0.00005   0.00045   0.01961   0.02005  -2.91371
   D80        1.35809   0.00002   0.00026   0.02300   0.02326   1.38136
   D81        2.45766   0.00002   0.00016   0.02885   0.02901   2.48667
   D82        0.24754  -0.00004   0.00040   0.02527   0.02567   0.27321
   D83       -1.74379   0.00004   0.00021   0.02867   0.02888  -1.71491
   D84       -3.08402   0.00004  -0.00014   0.00687   0.00674  -3.07728
   D85        0.01817   0.00002  -0.00009   0.00123   0.00114   0.01931
   D86       -1.06669   0.00008   0.00013  -0.00592  -0.00579  -1.07248
   D87        3.12332   0.00004   0.00016  -0.00603  -0.00587   3.11745
   D88        1.03936   0.00003   0.00009  -0.00529  -0.00519   1.03417
   D89        1.10633  -0.00004  -0.00005  -0.00179  -0.00184   1.10449
   D90       -0.98685  -0.00008  -0.00002  -0.00190  -0.00192  -0.98877
   D91       -3.07081  -0.00008  -0.00009  -0.00116  -0.00124  -3.07205
   D92       -3.10049   0.00005   0.00005  -0.00447  -0.00442  -3.10490
   D93        1.08952   0.00001   0.00008  -0.00458  -0.00449   1.08503
   D94       -0.99444   0.00001   0.00002  -0.00384  -0.00382  -0.99826
   D95       -0.59889   0.00009   0.00016  -0.00819  -0.00804  -0.60693
   D96        1.58004  -0.00004   0.00013  -0.00237  -0.00224   1.57781
   D97       -2.70054   0.00003  -0.00009  -0.00203  -0.00212  -2.70266
   D98       -2.81536   0.00017   0.00039  -0.01411  -0.01372  -2.82908
   D99       -0.63643   0.00004   0.00036  -0.00828  -0.00792  -0.64434
   D100       1.36618   0.00012   0.00014  -0.00795  -0.00780   1.35838
   D101       1.36654   0.00005   0.00033  -0.01231  -0.01198   1.35455
   D102      -2.73772  -0.00008   0.00030  -0.00648  -0.00618  -2.74390
   D103      -0.73511   0.00000   0.00008  -0.00615  -0.00607  -0.74118
         Item               Value     Threshold  Converged?
 Maximum Force            0.004635     0.000450     NO 
 RMS     Force            0.000396     0.000300     NO 
 Maximum Displacement     0.800064     0.001800     NO 
 RMS     Displacement     0.136039     0.001200     NO 
 Predicted change in Energy=-5.575857D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 20:18:24 2021, MaxMem=  4294967296 cpu:        11.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.266843    0.690041   -0.830127
      2          6           0       -2.219862   -0.806198   -1.057672
      3          6           0       -3.579399   -1.492436   -1.054263
      4          1           0       -3.434218   -2.558181   -1.190316
      5          1           0       -4.207041   -1.155738   -1.873960
      6          1           0       -4.104333   -1.329691   -0.118174
      7          7           0       -1.283731   -1.354205   -0.070780
      8          1           0       -1.761890   -0.920196   -2.039078
      9          1           0       -0.874760   -2.200337   -0.437144
     10          1           0       -1.776223   -1.606845    0.776782
     11          8           0       -3.206928    1.410791   -1.369290
     12          1           0       -3.860510    0.899082   -1.851336
     13          8           0       -1.403215    1.254847   -0.177180
     14         29           0        0.104155    0.060364    0.521897
     15         17           0        1.401727    1.853483    1.149565
     16          6           0        2.256736   -0.880999   -1.343377
     17          6           0        2.757132   -1.196226    0.050759
     18          6           0        3.638776   -2.435209    0.119736
     19          1           0        3.095523   -3.321849   -0.195525
     20          1           0        3.975116   -2.579218    1.141317
     21          1           0        4.508945   -2.320492   -0.514973
     22          7           0        1.606382   -1.260968    0.967820
     23          1           0        3.338880   -0.322282    0.335975
     24          1           0        1.256171   -2.209142    1.005221
     25          1           0        1.930399   -1.054647    1.901870
     26          8           0        3.165222   -1.069400   -2.274226
     27          1           0        2.817136   -0.801272   -3.130589
     28          8           0        1.150192   -0.451582   -1.578206
     29          8           0       -0.373442    4.101356   -0.442189
     30          8           0       -1.043451   -0.197290    2.617237
     31          1           0       -1.098230    3.484230   -0.534351
     32          1           0       -1.359092    0.630936    2.977860
     33          1           0       -0.644391   -0.664639    3.350564
     34          1           0        0.296460    3.580334    0.009444
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514171   0.000000
     3  C    2.556608   1.522917   0.000000
     4  H    3.470366   2.135813   1.084159   0.000000
     5  H    2.874170   2.176554   1.085911   1.741112   0.000000
     6  H    2.821802   2.169778   1.085498   1.762876   1.767369
     7  N    2.392083   1.466495   2.501287   2.706937   3.440434
     8  H    2.075911   1.088986   2.144914   2.489993   2.462013
     9  H    3.232123   2.034202   2.863045   2.691866   3.776205
    10  H    2.845795   2.050140   2.572404   2.742893   3.624749
    11  O    1.301514   2.446722   2.943927   3.979501   2.800355
    12  H    1.904295   2.495918   2.536475   3.545608   2.083957
    13  O    1.221147   2.385390   3.612840   4.437409   4.068344
    14  Cu   2.801088   2.940582   4.296980   4.723190   5.079906
    15  Cl   4.327954   5.006167   6.392468   6.951560   7.046658
    16  C    4.816053   4.486330   5.875195   5.934924   6.491334
    17  C    5.438225   5.113826   6.438978   6.459721   7.225365
    18  C    6.748761   6.193837   7.373544   7.194345   8.195653
    19  H    6.727032   5.943494   6.974150   6.649084   7.799784
    20  H    7.316878   6.808591   7.941811   7.767573   8.835490
    21  H    7.421181   6.918413   8.148485   7.975363   8.897859
    22  N    4.694776   4.353111   5.570881   5.634532   6.471682
    23  H    5.814527   5.751177   7.152943   7.294083   7.906920
    24  H    4.917865   4.278620   5.304515   5.190564   6.264665
    25  H    5.303262   5.103458   6.268035   6.371918   7.206614
    26  O    5.889685   5.527062   6.867109   6.851564   7.383626
    27  H    5.776070   5.446867   6.760510   6.777227   7.144496
    28  O    3.679546   3.428406   4.871029   5.060141   5.411400
    29  O    3.920782   5.279410   6.476365   7.367324   6.662093
    30  O    3.764088   3.906362   4.646326   5.078093   5.576537
    31  H    3.043128   4.465388   5.585133   6.511363   5.743567
    32  H    3.915133   4.369416   5.069170   5.643607   5.902810
    33  H    4.684623   4.683449   5.357427   5.655813   6.342657
    34  H    3.953378   5.168392   6.471998   7.282770   6.801405
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.821107   0.000000
     8  H    3.056894   2.071520   0.000000
     9  H    3.360046   1.008672   2.234267   0.000000
    10  H    2.509554   1.012293   2.898406   1.624342   0.000000
    11  O    3.143386   3.609712   2.823164   4.398654   3.969720
    12  H    2.833855   3.858429   2.783743   4.530015   4.186995
    13  O    3.738899   2.613953   2.885503   3.505017   3.039484
    14  Cu   4.478093   2.068453   3.316959   2.643635   2.525940
    15  Cl   6.485096   4.357774   5.279130   4.912586   4.712982
    16  C    6.493509   3.791878   4.078590   3.516843   4.613750
    17  C    6.864843   4.045777   4.986499   3.799597   4.609450
    18  C    7.825249   5.043406   6.010236   4.553822   5.517256
    19  H    7.470784   4.802609   5.723730   4.132713   5.255524
    20  H    8.271949   5.534014   6.766130   5.114332   5.844339
    21  H    8.679153   5.889491   6.603567   5.385608   6.456102
    22  N    5.813465   3.072481   4.528003   3.002067   3.405605
    23  H    7.524795   4.753824   5.658289   4.677560   5.292323
    24  H    5.547113   2.887871   4.476364   2.573201   3.100058
    25  H    6.369790   3.783083   5.402050   3.827860   3.912773
    26  O    7.587012   4.972874   4.934977   4.579885   5.832270
    27  H    7.567074   5.146385   4.708824   4.779344   6.084032
    28  O    5.523840   3.001840   2.985335   2.908711   3.929950
    29  O    6.597030   5.543439   5.449204   6.321604   6.003102
    30  O    4.258381   2.936260   4.766552   3.656487   2.431270
    31  H    5.690668   4.864130   4.701449   5.689788   5.300734
    32  H    4.578847   3.638773   5.266680   4.462392   3.166450
    33  H    4.944253   3.548218   5.510205   4.093675   2.965324
    34  H    6.594818   5.182000   5.356120   5.915011   5.638408
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959888   0.000000
    13  O    2.167678   2.994607   0.000000
    14  Cu   4.045184   4.696195   2.046378   0.000000
    15  Cl   5.270703   6.132490   3.160114   2.300638   0.000000
    16  C    5.924914   6.391198   4.395122   2.999836   3.797787
    17  C    6.662064   7.197324   4.834067   2.973093   3.513577
    18  C    7.992033   8.440493   6.255106   4.345477   4.945485
    19  H    7.968470   8.303275   6.417564   4.571908   5.609124
    20  H    8.590989   9.080286   6.735350   4.726036   5.125547
    21  H    8.613189   9.066382   6.917426   5.113291   5.463291
    22  N    5.980663   6.519230   4.086321   2.049744   3.126455
    23  H    6.982770   7.622813   5.023756   3.262580   3.024639
    24  H    6.217836   6.633356   4.524338   2.590638   4.067794
    25  H    6.570465   7.172046   4.557323   2.546123   3.050029
    26  O    6.897432   7.308534   5.538082   4.297069   4.834822
    27  H    6.654678   7.008469   5.546315   4.630695   5.231713
    28  O    4.743056   5.196732   3.375598   2.401399   3.580131
    29  O    4.015880   4.939625   3.038630   4.181767   3.276864
    30  O    4.812375   5.394998   3.169684   2.402880   3.512638
    31  H    3.072927   4.005950   2.278318   3.779450   3.427054
    32  H    4.787524   5.445193   3.216440   2.915201   3.529788
    33  H    5.757694   6.312560   4.087202   3.014517   3.920706
    34  H    4.345291   5.285076   2.886454   3.562271   2.345955
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514391   0.000000
    18  C    2.542893   1.522213   0.000000
    19  H    2.824691   2.166434   1.086574   0.000000
    20  H    3.465614   2.141371   1.085123   1.764180   0.000000
    21  H    2.798363   2.157051   1.083147   1.761398   1.759320
    22  N    2.430837   1.472895   2.495740   2.796095   2.716392
    23  H    2.074469   1.087914   2.145032   3.055997   2.479342
    24  H    2.877674   2.046920   2.551862   2.462341   2.747388
    25  H    3.266232   2.032275   2.828516   3.301028   2.661508
    26  O    1.314276   2.363932   2.796558   3.065841   3.821179
    27  H    1.874708   3.206332   3.729539   3.878842   4.769821
    28  O    1.209952   2.406300   3.607054   3.732902   4.461260
    29  O    5.705597   6.173157   7.690276   8.197471   8.126962
    30  O    5.200495   4.693518   5.759257   5.899628   5.747864
    31  H    5.564669   6.092031   7.609653   8.001568   8.081591
    32  H    5.833802   5.371196   6.522945   6.748220   6.490898
    33  H    5.522357   4.768822   5.649663   5.798488   5.466830
    34  H    5.057301   5.373280   6.882587   7.450966   7.263176
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427263   0.000000
    23  H    2.466983   2.069277   0.000000
    24  H    3.592203   1.011475   2.888911   0.000000
    25  H    3.753982   1.009953   2.229843   1.609789   0.000000
    26  O    2.542792   3.602435   2.720568   3.962103   4.354856
    27  H    3.465789   4.298162   3.538180   4.639358   5.116262
    28  O    3.988046   2.710252   2.910527   3.126395   3.617090
    29  O    8.067411   5.887473   5.827130   6.676303   6.114463
    30  O    6.719212   3.297514   4.942125   3.454621   3.176570
    31  H    8.070661   5.664657   5.910579   6.350431   5.975715
    32  H    7.439399   4.051370   5.473492   4.335545   3.849636
    33  H    6.651397   3.331525   5.007135   3.390908   2.979994
    34  H    7.269098   5.106132   4.959168   5.952365   5.266316
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962505   0.000000
    28  O    2.219570   2.304534   0.000000
    29  O    6.528034   6.437627   4.933685   0.000000
    30  O    6.511521   6.950282   4.741147   5.318585   0.000000
    31  H    6.476090   6.358936   4.651414   0.956376   4.846555
    32  H    7.137574   7.536925   5.312823   4.971121   0.956889
    33  H    6.805530   7.348890   5.249638   6.096974   0.956783
    34  H    5.921568   5.950805   4.416542   0.961356   4.781881
                   31         32         33         34
    31  H    0.000000
    32  H    4.532654   0.000000
    33  H    5.701899   1.525852   0.000000
    34  H    1.500037   4.500144   5.483437   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.90D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.488220   -0.379372   -0.568988
      2          6           0       -1.954485   -1.777050   -0.335883
      3          6           0       -3.005714   -2.797530    0.079826
      4          1           0       -2.519225   -3.750704    0.253572
      5          1           0       -3.744082   -2.961360   -0.699387
      6          1           0       -3.514436   -2.495734    0.990006
      7          7           0       -0.847970   -1.652785    0.618471
      8          1           0       -1.527020   -2.070722   -1.293443
      9          1           0       -0.196154   -2.407956    0.469231
     10          1           0       -1.191329   -1.741692    1.566594
     11          8           0       -3.636996   -0.200216   -1.153928
     12          1           0       -4.102334   -1.015584   -1.353979
     13          8           0       -1.835499    0.604024   -0.255800
     14         29           0        0.012384    0.226538    0.538237
     15         17           0        0.662881    2.428284    0.389561
     16          6           0        2.274065   -0.592509   -1.254241
     17          6           0        2.909939   -0.254796    0.078048
     18          6           0        4.156525   -1.072040    0.386705
     19          1           0        3.927290   -2.132778    0.440841
     20          1           0        4.564886   -0.756075    1.341115
     21          1           0        4.910650   -0.921036   -0.375988
     22          7           0        1.886947   -0.350769    1.133366
     23          1           0        3.178379    0.796101   -0.006283
     24          1           0        1.875080   -1.289827    1.509013
     25          1           0        2.163089    0.244737    1.900910
     26          8           0        3.152776   -0.800007   -2.209297
     27          1           0        2.698989   -0.953218   -3.044174
     28          8           0        1.078707   -0.621202   -1.439390
     29          8           0       -1.826719    3.365349   -1.523980
     30          8           0       -0.893029    0.355256    2.760283
     31          1           0       -2.307315    2.565474   -1.314495
     32          1           0       -1.451224    1.120606    2.895542
     33          1           0       -0.330019    0.304667    3.532225
     34          1           0       -1.002753    3.253720   -1.041461
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4625038      0.2891892      0.2512443
 Leave Link  202 at Wed May 26 20:18:24 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1961.3986747620 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2587
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.76%
 GePol: Cavity surface area                          =    341.573 Ang**2
 GePol: Cavity volume                                =    362.015 Ang**3
 Leave Link  301 at Wed May 26 20:18:24 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  2.02D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  8.96D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 20:18:24 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 20:18:24 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997628    0.061261   -0.006461   -0.030706 Ang=   7.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97911760491    
 Leave Link  401 at Wed May 26 20:18:28 2021, MaxMem=  4294967296 cpu:        57.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20077707.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2571.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.82D-15 for   2582   2500.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2571.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.50D-14 for   1636   1528.
 E= -2900.37791007472    
 DIIS: error= 2.11D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.37791007472     IErMin= 1 ErrMin= 2.11D-02
 ErrMax= 2.11D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-01 BMatP= 4.84D-01
 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.88D-02 MaxDP=7.71D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.44D-02    CP:  1.49D+00
 E= -2897.81282197433     Delta-E=        2.565088100393 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.34D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.37791007472     IErMin= 1 ErrMin= 2.11D-02
 ErrMax= 6.34D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D+01 BMatP= 4.84D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D+00 0.237D-01
 Coeff:      0.976D+00 0.237D-01
 Gap=    -0.427 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 RMSDP=9.87D-02 MaxDP=1.85D+01 DE= 2.57D+00 OVMax= 5.95D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.76D-03    CP:  9.55D-01 -1.80D-03
 E= -2900.39848105793     Delta-E=       -2.585659083601 Rises=F Damp=F
 DIIS: error= 3.54D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.39848105793     IErMin= 3 ErrMin= 3.54D-03
 ErrMax= 3.54D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.42D-02 BMatP= 4.84D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.711D-02 0.387D-01 0.954D+00
 Coeff:      0.711D-02 0.387D-01 0.954D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.61D-03 MaxDP=1.80D-01 DE=-2.59D+00 OVMax= 1.06D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.39D-03    CP:  9.46D-01  7.87D-03  9.22D-01
 E= -2900.40322504304     Delta-E=       -0.004743985108 Rises=F Damp=F
 DIIS: error= 4.75D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40322504304     IErMin= 4 ErrMin= 4.75D-04
 ErrMax= 4.75D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-03 BMatP= 4.42D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-02 0.753D-02 0.149D+00 0.848D+00
 Coeff:     -0.392D-02 0.753D-02 0.149D+00 0.848D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=6.08D-04 MaxDP=8.28D-02 DE=-4.74D-03 OVMax= 7.70D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.75D-04    CP:  9.39D-01  6.12D-03  9.22D-01  1.02D+00
 E= -2900.40351015469     Delta-E=       -0.000285111653 Rises=F Damp=F
 DIIS: error= 3.90D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40351015469     IErMin= 5 ErrMin= 3.90D-04
 ErrMax= 3.90D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.74D-04 BMatP= 1.55D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-02 0.239D-03 0.366D-03 0.407D+00 0.593D+00
 Coeff:     -0.156D-02 0.239D-03 0.366D-03 0.407D+00 0.593D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.59D-04 MaxDP=4.17D-02 DE=-2.85D-04 OVMax= 3.33D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  9.42D-01  6.70D-03  9.16D-01  1.03D+00  8.83D-01
 E= -2900.40365313776     Delta-E=       -0.000142983069 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40365313776     IErMin= 6 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.58D-05 BMatP= 7.74D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.834D-03-0.334D-03 0.108D-01 0.741D-01 0.215D+00 0.701D+00
 Coeff:     -0.834D-03-0.334D-03 0.108D-01 0.741D-01 0.215D+00 0.701D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=9.14D-05 MaxDP=1.09D-02 DE=-1.43D-04 OVMax= 1.19D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.35D-05    CP:  9.43D-01  7.23D-03  9.17D-01  1.01D+00  8.40D-01
                    CP:  1.02D+00
 E= -2900.40367359953     Delta-E=       -0.000020461768 Rises=F Damp=F
 DIIS: error= 8.04D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40367359953     IErMin= 7 ErrMin= 8.04D-05
 ErrMax= 8.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-05 BMatP= 8.58D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-03-0.193D-03 0.110D-01-0.508D-01-0.491D-01 0.216D+00
 Coeff-Com:  0.874D+00
 Coeff:     -0.245D-03-0.193D-03 0.110D-01-0.508D-01-0.491D-01 0.216D+00
 Coeff:      0.874D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.56D-05 MaxDP=4.14D-03 DE=-2.05D-05 OVMax= 1.42D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.75D-05    CP:  9.43D-01  7.10D-03  9.19D-01  9.96D-01  8.05D-01
                    CP:  1.02D+00  1.11D+00
 E= -2900.40368120701     Delta-E=       -0.000007607481 Rises=F Damp=F
 DIIS: error= 6.87D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40368120701     IErMin= 8 ErrMin= 6.87D-05
 ErrMax= 6.87D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.22D-06 BMatP= 1.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-04-0.279D-04 0.164D-02-0.226D-01-0.458D-01-0.671D-01
 Coeff-Com:  0.249D+00 0.885D+00
 Coeff:      0.313D-04-0.279D-04 0.164D-02-0.226D-01-0.458D-01-0.671D-01
 Coeff:      0.249D+00 0.885D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=7.58D-04 DE=-7.61D-06 OVMax= 1.27D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.71D-06    CP:  9.43D-01  7.02D-03  9.20D-01  9.94D-01  7.99D-01
                    CP:  1.04D+00  1.16D+00  1.21D+00
 E= -2900.40368480230     Delta-E=       -0.000003595284 Rises=F Damp=F
 DIIS: error= 6.07D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40368480230     IErMin= 9 ErrMin= 6.07D-05
 ErrMax= 6.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-06 BMatP= 3.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.470D-04 0.277D-04-0.154D-02 0.619D-02 0.124D-02-0.709D-01
 Coeff-Com: -0.139D+00 0.257D+00 0.947D+00
 Coeff:      0.470D-04 0.277D-04-0.154D-02 0.619D-02 0.124D-02-0.709D-01
 Coeff:     -0.139D+00 0.257D+00 0.947D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.46D-03 DE=-3.60D-06 OVMax= 1.23D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.67D-06    CP:  9.43D-01  7.00D-03  9.20D-01  9.94D-01  7.96D-01
                    CP:  1.03D+00  1.21D+00  1.43D+00  1.52D+00
 E= -2900.40368749006     Delta-E=       -0.000002687762 Rises=F Damp=F
 DIIS: error= 5.31D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40368749006     IErMin=10 ErrMin= 5.31D-05
 ErrMax= 5.31D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-06 BMatP= 1.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-04 0.315D-05 0.686D-03 0.700D-02 0.221D-01 0.616D-01
 Coeff-Com: -0.102D+00-0.645D+00-0.336D+00 0.199D+01
 Coeff:     -0.167D-04 0.315D-05 0.686D-03 0.700D-02 0.221D-01 0.616D-01
 Coeff:     -0.102D+00-0.645D+00-0.336D+00 0.199D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.03D-05 MaxDP=1.66D-03 DE=-2.69D-06 OVMax= 2.51D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.47D-06    CP:  9.43D-01  6.93D-03  9.21D-01  9.93D-01  7.88D-01
                    CP:  1.00D+00  1.26D+00  1.77D+00  2.71D+00  2.57D+00
 E= -2900.40369158984     Delta-E=       -0.000004099785 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40369158984     IErMin=11 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.80D-07 BMatP= 1.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-04-0.126D-04 0.176D-03-0.152D-02 0.616D-02 0.764D-01
 Coeff-Com:  0.808D-01-0.362D+00-0.797D+00 0.585D+00 0.141D+01
 Coeff:     -0.303D-04-0.126D-04 0.176D-03-0.152D-02 0.616D-02 0.764D-01
 Coeff:      0.808D-01-0.362D+00-0.797D+00 0.585D+00 0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=2.42D-03 DE=-4.10D-06 OVMax= 2.50D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  9.43D-01  6.87D-03  9.21D-01  9.94D-01  7.86D-01
                    CP:  9.83D-01  1.25D+00  2.02D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00
 E= -2900.40369414952     Delta-E=       -0.000002559676 Rises=F Damp=F
 DIIS: error= 1.97D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40369414952     IErMin=12 ErrMin= 1.97D-05
 ErrMax= 1.97D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-07 BMatP= 5.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-05-0.575D-05-0.134D-02-0.447D-02-0.993D-02 0.670D-02
 Coeff-Com:  0.118D+00 0.211D+00-0.253D+00-0.914D+00 0.771D+00 0.108D+01
 Coeff:     -0.219D-05-0.575D-05-0.134D-02-0.447D-02-0.993D-02 0.670D-02
 Coeff:      0.118D+00 0.211D+00-0.253D+00-0.914D+00 0.771D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=2.14D-03 DE=-2.56D-06 OVMax= 1.82D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  9.43D-01  6.83D-03  9.21D-01  9.98D-01  7.89D-01
                    CP:  9.67D-01  1.25D+00  2.16D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00  1.96D+00
 E= -2900.40369506045     Delta-E=       -0.000000910926 Rises=F Damp=F
 DIIS: error= 6.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40369506045     IErMin=13 ErrMin= 6.67D-06
 ErrMax= 6.67D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.94D-08 BMatP= 2.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04 0.364D-05-0.841D-03-0.154D-02-0.578D-02-0.187D-01
 Coeff-Com:  0.291D-01 0.191D+00 0.126D+00-0.556D+00-0.123D+00 0.477D+00
 Coeff-Com:  0.883D+00
 Coeff:      0.105D-04 0.364D-05-0.841D-03-0.154D-02-0.578D-02-0.187D-01
 Coeff:      0.291D-01 0.191D+00 0.126D+00-0.556D+00-0.123D+00 0.477D+00
 Coeff:      0.883D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.49D-06 MaxDP=5.55D-04 DE=-9.11D-07 OVMax= 7.01D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  9.43D-01  6.83D-03  9.21D-01  9.99D-01  7.89D-01
                    CP:  9.66D-01  1.26D+00  2.20D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.34D+00  1.36D+00
 E= -2900.40369517932     Delta-E=       -0.000000118876 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40369517932     IErMin=14 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.74D-09 BMatP= 5.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-05 0.128D-05-0.692D-04 0.211D-03 0.281D-03-0.506D-02
 Coeff-Com: -0.990D-02 0.892D-02 0.615D-01 0.136D-01-0.136D+00-0.477D-01
 Coeff-Com:  0.181D+00 0.933D+00
 Coeff:      0.466D-05 0.128D-05-0.692D-04 0.211D-03 0.281D-03-0.506D-02
 Coeff:     -0.990D-02 0.892D-02 0.615D-01 0.136D-01-0.136D+00-0.477D-01
 Coeff:      0.181D+00 0.933D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=3.70D-04 DE=-1.19D-07 OVMax= 1.09D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.97D-07    CP:  9.43D-01  6.82D-03  9.21D-01  9.99D-01  7.89D-01
                    CP:  9.63D-01  1.26D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.41D+00  1.49D+00  1.18D+00
 E= -2900.40369518904     Delta-E=       -0.000000009722 Rises=F Damp=F
 DIIS: error= 2.38D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40369518904     IErMin=15 ErrMin= 2.38D-06
 ErrMax= 2.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-09 BMatP= 7.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.739D-06-0.713D-06 0.201D-03 0.383D-03 0.141D-02 0.283D-02
 Coeff-Com: -0.993D-02-0.436D-01-0.116D-01 0.139D+00-0.114D-01-0.130D+00
 Coeff-Com: -0.164D+00 0.286D+00 0.941D+00
 Coeff:     -0.739D-06-0.713D-06 0.201D-03 0.383D-03 0.141D-02 0.283D-02
 Coeff:     -0.993D-02-0.436D-01-0.116D-01 0.139D+00-0.114D-01-0.130D+00
 Coeff:     -0.164D+00 0.286D+00 0.941D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=7.53D-07 MaxDP=1.24D-04 DE=-9.72D-09 OVMax= 5.92D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.06D-07    CP:  9.43D-01  6.82D-03  9.21D-01  1.00D+00  7.89D-01
                    CP:  9.63D-01  1.26D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00  1.55D+00  1.24D+00  1.39D+00
 E= -2900.40369519339     Delta-E=       -0.000000004350 Rises=F Damp=F
 DIIS: error= 2.12D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40369519339     IErMin=16 ErrMin= 2.12D-06
 ErrMax= 2.12D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-09 BMatP= 3.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-05-0.992D-07 0.845D-04-0.516D-04-0.320D-04 0.149D-02
 Coeff-Com:  0.129D-02-0.686D-02-0.165D-01 0.942D-02 0.345D-01 0.150D-02
 Coeff-Com: -0.615D-01-0.214D+00 0.981D-01 0.115D+01
 Coeff:     -0.156D-05-0.992D-07 0.845D-04-0.516D-04-0.320D-04 0.149D-02
 Coeff:      0.129D-02-0.686D-02-0.165D-01 0.942D-02 0.345D-01 0.150D-02
 Coeff:     -0.615D-01-0.214D+00 0.981D-01 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.60D-07 MaxDP=3.96D-05 DE=-4.35D-09 OVMax= 4.73D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  9.43D-01  6.82D-03  9.21D-01  9.99D-01  7.89D-01
                    CP:  9.64D-01  1.26D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00  1.57D+00  1.25D+00  1.56D+00
                    CP:  1.41D+00
 E= -2900.40369519680     Delta-E=       -0.000000003406 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40369519680     IErMin=17 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-09 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.944D-07-0.192D-06-0.128D-03-0.180D-03-0.769D-03-0.153D-02
 Coeff-Com:  0.599D-02 0.262D-01 0.637D-02-0.831D-01 0.957D-02 0.768D-01
 Coeff-Com:  0.867D-01-0.209D+00-0.547D+00 0.183D+00 0.145D+01
 Coeff:     -0.944D-07-0.192D-06-0.128D-03-0.180D-03-0.769D-03-0.153D-02
 Coeff:      0.599D-02 0.262D-01 0.637D-02-0.831D-01 0.957D-02 0.768D-01
 Coeff:      0.867D-01-0.209D+00-0.547D+00 0.183D+00 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.33D-07 MaxDP=4.60D-05 DE=-3.41D-09 OVMax= 6.40D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  9.43D-01  6.82D-03  9.21D-01  9.99D-01  7.89D-01
                    CP:  9.64D-01  1.26D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00  1.57D+00  1.25D+00  1.74D+00
                    CP:  1.83D+00  2.03D+00
 E= -2900.40369520039     Delta-E=       -0.000000003593 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40369520039     IErMin=18 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.01D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-05 0.556D-06-0.939D-04 0.122D-04-0.110D-03-0.155D-02
 Coeff-Com:  0.136D-03 0.110D-01 0.147D-01-0.255D-01-0.246D-01 0.156D-01
 Coeff-Com:  0.618D-01 0.130D+00-0.160D+00-0.895D+00 0.218D+00 0.166D+01
 Coeff:      0.123D-05 0.556D-06-0.939D-04 0.122D-04-0.110D-03-0.155D-02
 Coeff:      0.136D-03 0.110D-01 0.147D-01-0.255D-01-0.246D-01 0.156D-01
 Coeff:      0.618D-01 0.130D+00-0.160D+00-0.895D+00 0.218D+00 0.166D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=4.24D-07 MaxDP=6.09D-05 DE=-3.59D-09 OVMax= 8.13D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.38D-07    CP:  9.43D-01  6.82D-03  9.21D-01  9.99D-01  7.89D-01
                    CP:  9.64D-01  1.26D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00  1.55D+00  1.22D+00  1.89D+00
                    CP:  2.33D+00  3.00D+00  2.12D+00
 E= -2900.40369520357     Delta-E=       -0.000000003179 Rises=F Damp=F
 DIIS: error= 7.97D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40369520357     IErMin=19 ErrMin= 7.97D-07
 ErrMax= 7.97D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-10 BMatP= 6.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-06-0.950D-07 0.732D-04 0.767D-04 0.431D-03 0.847D-03
 Coeff-Com: -0.342D-02-0.152D-01-0.337D-02 0.473D-01-0.506D-02-0.431D-01
 Coeff-Com: -0.529D-01 0.119D+00 0.327D+00-0.111D+00-0.840D+00 0.745D-02
 Coeff-Com:  0.157D+01
 Coeff:      0.182D-06-0.950D-07 0.732D-04 0.767D-04 0.431D-03 0.847D-03
 Coeff:     -0.342D-02-0.152D-01-0.337D-02 0.473D-01-0.506D-02-0.431D-01
 Coeff:     -0.529D-01 0.119D+00 0.327D+00-0.111D+00-0.840D+00 0.745D-02
 Coeff:      0.157D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.19D-07 MaxDP=4.83D-05 DE=-3.18D-09 OVMax= 6.22D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.55D-07    CP:  9.43D-01  6.82D-03  9.21D-01  9.99D-01  7.89D-01
                    CP:  9.65D-01  1.26D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.43D+00  1.55D+00  1.21D+00  1.96D+00
                    CP:  2.64D+00  3.00D+00  2.84D+00  2.32D+00
 E= -2900.40369520499     Delta-E=       -0.000000001421 Rises=F Damp=F
 DIIS: error= 3.60D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40369520499     IErMin=20 ErrMin= 3.60D-07
 ErrMax= 3.60D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.35D-11 BMatP= 2.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-06-0.192D-06 0.698D-04 0.773D-05 0.156D-03 0.977D-03
 Coeff-Com: -0.104D-02-0.973D-02-0.798D-02 0.259D-01 0.961D-02-0.191D-01
 Coeff-Com: -0.423D-01-0.243D-01 0.166D+00 0.372D+00-0.352D+00-0.750D+00
 Coeff-Com:  0.505D+00 0.113D+01
 Coeff:     -0.409D-06-0.192D-06 0.698D-04 0.773D-05 0.156D-03 0.977D-03
 Coeff:     -0.104D-02-0.973D-02-0.798D-02 0.259D-01 0.961D-02-0.191D-01
 Coeff:     -0.423D-01-0.243D-01 0.166D+00 0.372D+00-0.352D+00-0.750D+00
 Coeff:      0.505D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=2.58D-05 DE=-1.42D-09 OVMax= 3.26D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40369520560     Delta-E=       -0.000000000613 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40369520560     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.74D-11 BMatP= 9.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-06-0.799D-05-0.200D-04-0.116D-03-0.552D-04 0.102D-02
 Coeff-Com:  0.302D-02-0.793D-03-0.103D-01 0.384D-02 0.106D-01 0.831D-02
 Coeff-Com: -0.517D-01-0.772D-01 0.148D+00 0.217D+00-0.223D+00-0.425D+00
 Coeff-Com:  0.323D+00 0.107D+01
 Coeff:     -0.225D-06-0.799D-05-0.200D-04-0.116D-03-0.552D-04 0.102D-02
 Coeff:      0.302D-02-0.793D-03-0.103D-01 0.384D-02 0.106D-01 0.831D-02
 Coeff:     -0.517D-01-0.772D-01 0.148D+00 0.217D+00-0.223D+00-0.425D+00
 Coeff:      0.323D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=8.97D-08 MaxDP=1.06D-05 DE=-6.13D-10 OVMax= 1.29D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.96D-08    CP:  1.00D+00
 E= -2900.40369520581     Delta-E=       -0.000000000200 Rises=F Damp=F
 DIIS: error= 6.93D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40369520581     IErMin=20 ErrMin= 6.93D-08
 ErrMax= 6.93D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.83D-12 BMatP= 2.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-04-0.144D-05-0.369D-04-0.211D-03 0.360D-03 0.244D-02
 Coeff-Com:  0.164D-02-0.690D-02-0.163D-02 0.568D-02 0.989D-02-0.138D-02
 Coeff-Com: -0.467D-01-0.678D-01 0.116D+00 0.144D+00-0.189D+00-0.224D+00
 Coeff-Com:  0.160D+00 0.110D+01
 Coeff:     -0.183D-04-0.144D-05-0.369D-04-0.211D-03 0.360D-03 0.244D-02
 Coeff:      0.164D-02-0.690D-02-0.163D-02 0.568D-02 0.989D-02-0.138D-02
 Coeff:     -0.467D-01-0.678D-01 0.116D+00 0.144D+00-0.189D+00-0.224D+00
 Coeff:      0.160D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=6.71D-08 MaxDP=1.22D-05 DE=-2.00D-10 OVMax= 3.61D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.07D-08    CP:  1.00D+00  1.35D+00
 E= -2900.40369520576     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 5.76D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40369520581     IErMin=20 ErrMin= 5.76D-08
 ErrMax= 5.76D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-12 BMatP= 6.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-05 0.204D-04-0.453D-05-0.194D-03-0.437D-03 0.311D-03
 Coeff-Com:  0.157D-02-0.858D-03-0.178D-02-0.136D-02 0.114D-01 0.162D-01
 Coeff-Com: -0.387D-01-0.454D-01 0.570D-01 0.949D-01-0.702D-01-0.264D+00
 Coeff-Com: -0.594D-01 0.130D+01
 Coeff:      0.325D-05 0.204D-04-0.453D-05-0.194D-03-0.437D-03 0.311D-03
 Coeff:      0.157D-02-0.858D-03-0.178D-02-0.136D-02 0.114D-01 0.162D-01
 Coeff:     -0.387D-01-0.454D-01 0.570D-01 0.949D-01-0.702D-01-0.264D+00
 Coeff:     -0.594D-01 0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.69D-08 MaxDP=2.15D-06 DE= 4.64D-11 OVMax= 1.98D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.00D+00  1.47D+00  1.30D+00
 E= -2900.40369520585     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 4.75D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40369520585     IErMin=20 ErrMin= 4.75D-08
 ErrMax= 4.75D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-12 BMatP= 2.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.405D-05-0.186D-04-0.316D-04 0.697D-04 0.132D-03-0.234D-03
 Coeff-Com: -0.927D-05 0.137D-03 0.175D-03 0.145D-03 0.223D-02 0.194D-02
 Coeff-Com: -0.838D-02-0.126D-01 0.261D-01 0.333D-01-0.437D-01-0.236D+00
 Coeff-Com:  0.742D-01 0.116D+01
 Coeff:     -0.405D-05-0.186D-04-0.316D-04 0.697D-04 0.132D-03-0.234D-03
 Coeff:     -0.927D-05 0.137D-03 0.175D-03 0.145D-03 0.223D-02 0.194D-02
 Coeff:     -0.838D-02-0.126D-01 0.261D-01 0.333D-01-0.437D-01-0.236D+00
 Coeff:      0.742D-01 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=1.52D-06 DE=-9.19D-11 OVMax= 1.46D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.00D-09    CP:  1.00D+00  1.52D+00  1.40D+00  1.58D+00
 E= -2900.40369520564     Delta-E=        0.000000000206 Rises=F Damp=F
 DIIS: error= 3.99D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40369520585     IErMin=20 ErrMin= 3.99D-08
 ErrMax= 3.99D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-12 BMatP= 1.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.728D-05 0.575D-04 0.140D-03-0.423D-04-0.631D-03 0.242D-03
 Coeff-Com:  0.783D-03 0.731D-03-0.502D-02-0.882D-02 0.154D-01 0.314D-01
 Coeff-Com: -0.278D-01-0.669D-01 0.413D-01 0.185D+00 0.712D-01-0.102D+01
 Coeff-Com: -0.662D-01 0.185D+01
 Coeff:      0.728D-05 0.575D-04 0.140D-03-0.423D-04-0.631D-03 0.242D-03
 Coeff:      0.783D-03 0.731D-03-0.502D-02-0.882D-02 0.154D-01 0.314D-01
 Coeff:     -0.278D-01-0.669D-01 0.413D-01 0.185D+00 0.712D-01-0.102D+01
 Coeff:     -0.662D-01 0.185D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.03D-08 MaxDP=3.28D-06 DE= 2.06D-10 OVMax= 2.51D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.02D-09    CP:  1.00D+00  1.57D+00  1.91D+00  2.40D+00  2.40D+00
 E= -2900.40369520582     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 2.80D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40369520585     IErMin=20 ErrMin= 2.80D-08
 ErrMax= 2.80D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.66D-13 BMatP= 1.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.836D-04 0.185D-03-0.593D-04-0.575D-03 0.243D-03 0.599D-03
 Coeff-Com:  0.131D-03-0.516D-02-0.691D-02 0.162D-01 0.256D-01-0.209D-01
 Coeff-Com: -0.588D-01 0.151D-01 0.139D+00 0.184D+00-0.567D+00-0.914D+00
 Coeff-Com:  0.788D+00 0.140D+01
 Coeff:      0.836D-04 0.185D-03-0.593D-04-0.575D-03 0.243D-03 0.599D-03
 Coeff:      0.131D-03-0.516D-02-0.691D-02 0.162D-01 0.256D-01-0.209D-01
 Coeff:     -0.588D-01 0.151D-01 0.139D+00 0.184D+00-0.567D+00-0.914D+00
 Coeff:      0.788D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.94D-08 MaxDP=1.66D-06 DE=-1.76D-10 OVMax= 2.78D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.24D-08    CP:  1.00D+00  1.63D+00  2.36D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00
 E= -2900.40369520578     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 1.66D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40369520585     IErMin=20 ErrMin= 1.66D-08
 ErrMax= 1.66D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-13 BMatP= 6.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.503D-04-0.326D-04 0.173D-03-0.683D-04-0.133D-03-0.198D-03
 Coeff-Com:  0.221D-02 0.279D-02-0.104D-01-0.990D-02 0.195D-01 0.226D-01
 Coeff-Com: -0.302D-01-0.782D-01 0.352D-01 0.472D+00-0.266D+00-0.876D+00
 Coeff-Com:  0.363D+00 0.135D+01
 Coeff:     -0.503D-04-0.326D-04 0.173D-03-0.683D-04-0.133D-03-0.198D-03
 Coeff:      0.221D-02 0.279D-02-0.104D-01-0.990D-02 0.195D-01 0.226D-01
 Coeff:     -0.302D-01-0.782D-01 0.352D-01 0.472D+00-0.266D+00-0.876D+00
 Coeff:      0.363D+00 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=1.16D-06 DE= 4.00D-11 OVMax= 1.96D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.69D-09    CP:  1.00D+00  1.69D+00  2.63D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  2.20D+00
 E= -2900.40369520581     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 8.26D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2900.40369520585     IErMin=20 ErrMin= 8.26D-09
 ErrMax= 8.26D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-14 BMatP= 2.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-04 0.360D-04-0.106D-03-0.620D-04 0.782D-04 0.147D-02
 Coeff-Com:  0.121D-02-0.637D-02-0.486D-02 0.102D-01 0.121D-01-0.127D-01
 Coeff-Com: -0.376D-01-0.259D-02 0.180D+00 0.294D-01-0.286D+00-0.111D+00
 Coeff-Com:  0.315D+00 0.912D+00
 Coeff:      0.197D-04 0.360D-04-0.106D-03-0.620D-04 0.782D-04 0.147D-02
 Coeff:      0.121D-02-0.637D-02-0.486D-02 0.102D-01 0.121D-01-0.127D-01
 Coeff:     -0.376D-01-0.259D-02 0.180D+00 0.294D-01-0.286D+00-0.111D+00
 Coeff:      0.315D+00 0.912D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=5.24D-09 MaxDP=6.38D-07 DE=-3.18D-11 OVMax= 3.42D-07

 Error on total polarization charges =  0.01437
 SCF Done:  E(UBHandHLYP) =  -2900.40369521     A.U. after   28 cycles
            NFock= 28  Conv=0.52D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890740294905D+03 PE=-1.078919876056D+04 EE= 3.036656095686D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 20:24:52 2021, MaxMem=  4294967296 cpu:      6081.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.10603062D+03


 **** Warning!!: The largest beta MO coefficient is  0.11059878D+03

 Leave Link  801 at Wed May 26 20:24:52 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 20:24:54 2021, MaxMem=  4294967296 cpu:        39.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 20:24:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 20:32:14 2021, MaxMem=  4294967296 cpu:      6996.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 2.19D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.11D+01 4.09D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.44D-01 9.39D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.90D-03 3.71D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 3.00D-05 6.59D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.66D-07 2.93D-05.
     97 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.44D-09 2.83D-06.
     35 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 2.17D-11 2.59D-07.
      3 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.60D-13 2.05D-08.
      3 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.65D-15 2.67D-09.
      3 vectors produced by pass 10 Test12= 5.85D-14 1.00D-09 XBig12= 3.71D-15 4.53D-09.
      1 vectors produced by pass 11 Test12= 5.85D-14 1.00D-09 XBig12= 4.33D-16 1.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   754 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.79 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 21:05:15 2021, MaxMem=  4294967296 cpu:     31660.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Wed May 26 21:05:28 2021, MaxMem=  4294967296 cpu:       197.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 21:05:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 21:10:48 2021, MaxMem=  4294967296 cpu:      5126.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.53916253D-02-7.22603656D+00 2.51783852D+00
 Polarizability= 1.90258953D+02 7.37569805D+00 1.74948231D+02
                 7.77104006D+00 2.66153728D+00 1.59168895D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018340    0.000243565   -0.000138087
      2        6          -0.000055061    0.000445535   -0.000374059
      3        6          -0.000012726    0.000182897    0.000111747
      4        1          -0.000049839   -0.000097609    0.000030694
      5        1          -0.000167539   -0.000098729    0.000138047
      6        1          -0.000035340   -0.000008134    0.000098249
      7        7           0.000013581   -0.000419350    0.000135666
      8        1           0.000070643    0.000019470   -0.000015635
      9        1          -0.000051452   -0.000331001    0.000089650
     10        1          -0.000040222    0.000014729    0.000053474
     11        8          -0.000044948   -0.000289176    0.000257919
     12        1           0.000221592    0.000094706   -0.000164683
     13        8          -0.000056596    0.000119198   -0.000162011
     14       29           0.000312836   -0.000145779    0.000233186
     15       17           0.000075782   -0.000268718   -0.000182278
     16        6           0.000532381    0.000484407    0.000081545
     17        6          -0.000056317   -0.000057838    0.000116718
     18        6           0.000058961    0.000028890    0.000030144
     19        1           0.000011020    0.000008874    0.000012671
     20        1          -0.000013404   -0.000078149   -0.000145957
     21        1           0.000011620    0.000033197   -0.000030609
     22        7          -0.000117838   -0.000242654   -0.000020759
     23        1          -0.000142026   -0.000098223   -0.000043551
     24        1           0.000008871    0.000116709   -0.000278695
     25        1           0.000162747    0.000232975    0.000104992
     26        8          -0.000135510   -0.000084793   -0.000040659
     27        1          -0.000025749    0.000003589    0.000082177
     28        8           0.000031486   -0.000112036   -0.000033915
     29        8          -0.000080399   -0.000556301    0.000118579
     30        8          -0.000103210    0.000268535   -0.000136432
     31        1          -0.000306537    0.000067385   -0.000232180
     32        1          -0.000010459   -0.000013987    0.000075116
     33        1          -0.000118457   -0.000037262    0.000074526
     34        1           0.000130450    0.000575076    0.000154410
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000575076 RMS     0.000180893
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 21:10:48 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000939988 RMS     0.000162659
 Search for a local minimum.
 Step number  13 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16266D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.59D-04 DEPred=-5.58D-04 R= 4.64D-01
 Trust test= 4.64D-01 RLast= 7.03D-01 DXMaxT set to 2.12D-01
 ITU=  0  0  0  0  0 -1  0 -1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00012   0.00034   0.00064   0.00145   0.00167
     Eigenvalues ---    0.00200   0.00229   0.00244   0.00280   0.00288
     Eigenvalues ---    0.00299   0.00426   0.00681   0.00896   0.01064
     Eigenvalues ---    0.01107   0.01207   0.01262   0.01427   0.01459
     Eigenvalues ---    0.01710   0.01915   0.02274   0.02661   0.02793
     Eigenvalues ---    0.02931   0.02994   0.03224   0.03568   0.03741
     Eigenvalues ---    0.03923   0.04016   0.04233   0.04572   0.04706
     Eigenvalues ---    0.04771   0.04819   0.04896   0.04984   0.05021
     Eigenvalues ---    0.05407   0.05776   0.05973   0.06229   0.06279
     Eigenvalues ---    0.06734   0.07468   0.08497   0.09751   0.10686
     Eigenvalues ---    0.12720   0.13369   0.13451   0.14305   0.15158
     Eigenvalues ---    0.15526   0.15873   0.16035   0.17020   0.17468
     Eigenvalues ---    0.17802   0.19819   0.20715   0.22012   0.24350
     Eigenvalues ---    0.25347   0.25904   0.29649   0.30149   0.31195
     Eigenvalues ---    0.33721   0.33765   0.35608   0.35942   0.35988
     Eigenvalues ---    0.36054   0.36112   0.36310   0.36574   0.36953
     Eigenvalues ---    0.37285   0.42519   0.47048   0.47852   0.48173
     Eigenvalues ---    0.48654   0.50957   0.55215   0.55392   0.55921
     Eigenvalues ---    0.57132   0.57798   0.57828   0.59051   0.80908
     Eigenvalues ---    0.90619
 RFO step:  Lambda=-4.49586376D-04 EMin= 1.20131814D-04
 Quintic linear search produced a step of  0.06695.
 Iteration  1 RMS(Cart)=  0.08657274 RMS(Int)=  0.00285574
 Iteration  2 RMS(Cart)=  0.00417284 RMS(Int)=  0.00023870
 Iteration  3 RMS(Cart)=  0.00001479 RMS(Int)=  0.00023850
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00023850
 ITry= 1 IFail=0 DXMaxC= 3.49D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86137  -0.00006  -0.00003  -0.00244  -0.00253   2.85884
    R2        2.45950  -0.00027  -0.00011   0.00010  -0.00001   2.45950
    R3        2.30763  -0.00015   0.00008  -0.00051  -0.00020   2.30743
    R4        2.87790   0.00023  -0.00009   0.00236   0.00228   2.88017
    R5        2.77127   0.00038   0.00004   0.00154   0.00128   2.77255
    R6        2.05789   0.00005   0.00003  -0.00033  -0.00030   2.05758
    R7        2.04876   0.00008   0.00002   0.00002   0.00004   2.04880
    R8        2.05207  -0.00003   0.00003  -0.00114  -0.00112   2.05096
    R9        2.05129   0.00009   0.00003  -0.00002   0.00001   2.05130
   R10        1.90611   0.00022  -0.00002   0.00053   0.00052   1.90663
   R11        1.91296   0.00000  -0.00003  -0.00016  -0.00015   1.91280
   R12        3.90881   0.00037   0.00001   0.00161   0.00118   3.90999
   R13        4.59443  -0.00006   0.00444  -0.06966  -0.06486   4.52957
   R14        1.81393  -0.00012   0.00000   0.00008   0.00009   1.81401
   R15        3.86709   0.00014   0.00061   0.00650   0.00741   3.87450
   R16        4.34758  -0.00027   0.00009  -0.00136  -0.00127   4.34631
   R17        3.87346   0.00007  -0.00012   0.00161   0.00149   3.87494
   R18        4.54079   0.00016  -0.00153   0.01934   0.01766   4.55845
   R19        4.43321   0.00015   0.00249   0.06937   0.07187   4.50508
   R20        2.86178  -0.00017   0.00005  -0.00103  -0.00098   2.86081
   R21        2.48362  -0.00013  -0.00001  -0.00008  -0.00009   2.48353
   R22        2.28648  -0.00006   0.00001   0.00016   0.00017   2.28665
   R23        2.87657   0.00005  -0.00004   0.00066   0.00062   2.87719
   R24        2.78337   0.00018   0.00002  -0.00060  -0.00058   2.78279
   R25        2.05586  -0.00017   0.00004  -0.00095  -0.00091   2.05495
   R26        2.05333  -0.00001  -0.00001   0.00006   0.00005   2.05338
   R27        2.05058  -0.00013   0.00002  -0.00038  -0.00036   2.05022
   R28        2.04685   0.00003   0.00000   0.00010   0.00009   2.04694
   R29        1.91141  -0.00012   0.00002  -0.00059  -0.00057   1.91084
   R30        1.90853   0.00020   0.00000   0.00028   0.00028   1.90881
   R31        1.81887  -0.00007   0.00001  -0.00018  -0.00017   1.81870
   R32        1.80729   0.00021   0.00011   0.00114   0.00126   1.80855
   R33        1.81670   0.00005  -0.00007  -0.00151  -0.00159   1.81511
   R34        1.80826   0.00002  -0.00001   0.00008   0.00007   1.80833
   R35        1.80806   0.00002   0.00000   0.00014   0.00014   1.80820
    A1        2.10294  -0.00004   0.00035  -0.00639  -0.00570   2.09724
    A2        2.11233   0.00000  -0.00025   0.00649   0.00556   2.11790
    A3        2.06713   0.00004  -0.00011   0.00011   0.00034   2.06746
    A4        2.00120  -0.00007   0.00024  -0.01235  -0.01175   1.98945
    A5        1.86287   0.00016  -0.00008   0.00808   0.00699   1.86986
    A6        1.82546  -0.00006  -0.00019   0.00738   0.00733   1.83280
    A7        1.98228  -0.00025   0.00016  -0.01009  -0.00948   1.97280
    A8        1.90739   0.00024   0.00005   0.00328   0.00317   1.91057
    A9        1.87434  -0.00001  -0.00024   0.00617   0.00597   1.88031
   A10        1.89983   0.00005  -0.00010   0.00040   0.00029   1.90012
   A11        1.95473   0.00031  -0.00024   0.00561   0.00537   1.96011
   A12        1.94559  -0.00009   0.00013  -0.00479  -0.00466   1.94093
   A13        1.86238  -0.00011  -0.00002   0.00323   0.00320   1.86558
   A14        1.89690  -0.00004  -0.00001   0.00112   0.00110   1.89801
   A15        1.90176  -0.00013   0.00024  -0.00527  -0.00503   1.89673
   A16        1.90483   0.00012  -0.00024   0.00077   0.00059   1.90543
   A17        1.92426   0.00000   0.00003  -0.00615  -0.00598   1.91827
   A18        1.94506  -0.00025  -0.00033   0.01407   0.01316   1.95822
   A19        1.86713  -0.00007   0.00001  -0.00007   0.00027   1.86740
   A20        1.98854   0.00017  -0.00035   0.00738   0.00704   1.99558
   A21        1.83093   0.00003   0.00095  -0.01773  -0.01688   1.81405
   A22        1.92036   0.00000  -0.00176   0.02458   0.02171   1.94206
   A23        1.98737   0.00002   0.00026   0.00097   0.00123   1.98860
   A24        2.01932   0.00008  -0.00009   0.00207   0.00153   2.02085
   A25        1.37663   0.00003  -0.00016   0.00117   0.00068   1.37731
   A26        1.68427   0.00017  -0.00010  -0.00258  -0.00222   1.68205
   A27        1.42637  -0.00012   0.00084  -0.01397  -0.01346   1.41290
   A28        1.62453  -0.00025   0.00051   0.00165   0.00226   1.62679
   A29        1.57948  -0.00008  -0.00081  -0.01606  -0.01646   1.56302
   A30        1.60052   0.00006  -0.00047   0.00294   0.00277   1.60330
   A31        1.68609  -0.00002   0.00058  -0.01314  -0.01228   1.67380
   A32        1.66212   0.00030  -0.00029   0.03868   0.03795   1.70007
   A33        1.74711  -0.00094   0.00718   0.02234   0.02950   1.77661
   A34        1.97553   0.00011   0.00008  -0.00036  -0.00029   1.97524
   A35        2.15884  -0.00001  -0.00008   0.00077   0.00069   2.15953
   A36        2.14788  -0.00009  -0.00002  -0.00020  -0.00022   2.14766
   A37        1.98506  -0.00018   0.00027  -0.00293  -0.00266   1.98241
   A38        1.90094   0.00025   0.00004  -0.00144  -0.00140   1.89953
   A39        1.82433  -0.00011  -0.00019   0.00226   0.00207   1.82640
   A40        1.96982   0.00007  -0.00001   0.00173   0.00172   1.97154
   A41        1.90950   0.00010  -0.00003   0.00063   0.00060   1.91010
   A42        1.86488  -0.00014  -0.00012  -0.00004  -0.00016   1.86472
   A43        1.94061  -0.00001   0.00005   0.00038   0.00043   1.94104
   A44        1.90731   0.00015  -0.00007   0.00125   0.00118   1.90849
   A45        1.93108  -0.00007   0.00004  -0.00097  -0.00094   1.93014
   A46        1.89634  -0.00007   0.00002  -0.00088  -0.00086   1.89549
   A47        1.89448   0.00002  -0.00001   0.00015   0.00014   1.89462
   A48        1.89306  -0.00003  -0.00002   0.00005   0.00003   1.89310
   A49        1.99194   0.00022   0.00018  -0.00782  -0.00765   1.98429
   A50        1.93754  -0.00025   0.00010  -0.00070  -0.00063   1.93691
   A51        1.88035   0.00008  -0.00040   0.00828   0.00789   1.88825
   A52        1.91212   0.00011   0.00015  -0.00221  -0.00208   1.91004
   A53        1.89251  -0.00031  -0.00002   0.00020   0.00018   1.89269
   A54        1.84251   0.00014  -0.00005   0.00337   0.00333   1.84584
   A55        1.91796  -0.00010  -0.00001  -0.00015  -0.00016   1.91781
   A56        1.79635   0.00058  -0.00097  -0.00165  -0.00261   1.79374
   A57        1.09955   0.00009  -0.00002   0.00040   0.00004   1.09959
   A58        2.32908  -0.00005   0.00191   0.02819   0.03019   2.35927
   A59        2.00724   0.00002  -0.00212  -0.02639  -0.02835   1.97889
   A60        1.97509   0.00001  -0.00055   0.00186   0.00166   1.97674
   A61        2.11944   0.00007   0.00123  -0.00033   0.00066   2.12010
   A62        1.84576  -0.00005   0.00005  -0.00062  -0.00061   1.84515
   A63        3.00116  -0.00022   0.00035   0.00282   0.00294   3.00411
   A64        3.06091   0.00021  -0.00026  -0.00141  -0.00155   3.05936
   A65        2.85974  -0.00057  -0.00907  -0.10624  -0.11531   2.74443
   A66        3.10858  -0.00013   0.00156  -0.02501  -0.02363   3.08494
   A67        3.02779  -0.00020   0.00118  -0.02430  -0.02318   3.00461
   A68        3.04041   0.00006  -0.00130   0.03355   0.03225   3.07266
    D1       -0.68587  -0.00023   0.00221  -0.08587  -0.08361  -0.76948
    D2       -2.89718   0.00002   0.00190  -0.07020  -0.06837  -2.96555
    D3        1.40282  -0.00002   0.00228  -0.08375  -0.08138   1.32144
    D4        2.49915  -0.00032   0.00246  -0.09185  -0.08947   2.40968
    D5        0.28784  -0.00007   0.00215  -0.07618  -0.07423   0.21361
    D6       -1.69534  -0.00010   0.00253  -0.08973  -0.08725  -1.78259
    D7        0.06387  -0.00027   0.00047  -0.02890  -0.02847   0.03540
    D8       -3.12004  -0.00019   0.00023  -0.02291  -0.02264   3.14051
    D9        0.02932   0.00009  -0.00102   0.03874   0.03798   0.06730
   D10       -3.06972   0.00001  -0.00078   0.03304   0.03236  -3.03735
   D11       -3.10820   0.00007   0.00086   0.00074   0.00185  -3.10635
   D12        1.11993  -0.00001   0.00109  -0.00686  -0.00553   1.11440
   D13       -1.01601   0.00000   0.00086  -0.00058   0.00052  -1.01548
   D14       -0.95977   0.00002   0.00108  -0.00669  -0.00584  -0.96561
   D15       -3.01483  -0.00005   0.00130  -0.01429  -0.01322  -3.02804
   D16        1.13242  -0.00005   0.00107  -0.00801  -0.00716   1.12525
   D17        1.13257   0.00002   0.00091  -0.00314  -0.00224   1.13033
   D18       -0.92249  -0.00006   0.00114  -0.01074  -0.00962  -0.93211
   D19       -3.05843  -0.00005   0.00091  -0.00446  -0.00356  -3.06199
   D20       -2.65969  -0.00004  -0.00129   0.05194   0.05089  -2.60880
   D21        1.57751  -0.00003  -0.00118   0.05513   0.05368   1.63118
   D22       -0.44829   0.00009  -0.00217   0.07229   0.07031  -0.37798
   D23        1.40095   0.00010  -0.00165   0.06891   0.06744   1.46838
   D24       -0.64504   0.00012  -0.00154   0.07210   0.07022  -0.57482
   D25       -2.67084   0.00024  -0.00253   0.08926   0.08685  -2.58398
   D26       -0.71005  -0.00003  -0.00164   0.06681   0.06527  -0.64478
   D27       -2.75604  -0.00002  -0.00154   0.07000   0.06805  -2.68799
   D28        1.50135   0.00010  -0.00253   0.08716   0.08469   1.58603
   D29       -1.99977   0.00032  -0.00034   0.05173   0.05238  -1.94738
   D30        2.21420   0.00022  -0.00007   0.05423   0.05478   2.26899
   D31        0.09630   0.00004  -0.00017   0.05492   0.05520   0.15150
   D32        0.38133  -0.00009   0.00140  -0.04699  -0.04560   0.33573
   D33       -2.64646   0.00011   0.00023  -0.02269  -0.02242  -2.66888
   D34        1.98968  -0.00015   0.00042  -0.06089  -0.05998   1.92970
   D35        2.54618   0.00001   0.00053  -0.02898  -0.02842   2.51775
   D36       -0.48161   0.00021  -0.00065  -0.00468  -0.00524  -0.48686
   D37       -2.12866  -0.00006  -0.00045  -0.04289  -0.04280  -2.17146
   D38       -1.70084   0.00003   0.00096  -0.03640  -0.03511  -1.73596
   D39        1.55455   0.00023  -0.00021  -0.01209  -0.01193   1.54262
   D40       -0.09250  -0.00003  -0.00001  -0.05030  -0.04949  -0.14199
   D41        0.12310   0.00006   0.01659   0.04947   0.06585   0.18895
   D42        2.28998   0.00016   0.01518   0.07582   0.09111   2.38109
   D43       -1.92389   0.00023   0.01590   0.06218   0.07855  -1.84534
   D44       -0.08989  -0.00004   0.00014  -0.05131  -0.05159  -0.14148
   D45        1.60671   0.00008  -0.00139  -0.05939  -0.06107   1.54564
   D46       -2.08117  -0.00013  -0.00202  -0.06026  -0.06244  -2.14362
   D47       -0.23243  -0.00006  -0.00027   0.00617   0.00582  -0.22661
   D48        2.94218   0.00007  -0.00183   0.03119   0.02946   2.97164
   D49       -1.65428   0.00005  -0.00128   0.01717   0.01626  -1.63802
   D50        1.68283   0.00024  -0.00239   0.05459   0.05226   1.73509
   D51       -0.44046   0.00013  -0.00303   0.06994   0.06700  -0.37346
   D52       -2.47414  -0.00001  -0.00252   0.05680   0.05451  -2.41963
   D53       -0.25149   0.00017   0.01493   0.09574   0.11069  -0.14081
   D54        2.77968  -0.00002   0.01598   0.07369   0.08971   2.86939
   D55       -1.83727   0.00029   0.01566   0.11247   0.12771  -1.70957
   D56        1.94280   0.00031  -0.00228   0.05241   0.05035   1.99315
   D57       -0.22841   0.00020  -0.00270   0.06197   0.05948  -0.16893
   D58       -2.23785   0.00012  -0.00246   0.05356   0.05126  -2.18659
   D59       -1.21566   0.00024  -0.00094   0.03073   0.02987  -1.18580
   D60        2.89631   0.00012  -0.00136   0.04029   0.03900   2.93531
   D61        0.88687   0.00004  -0.00112   0.03188   0.03078   0.91765
   D62       -2.90503   0.00024  -0.00146   0.04207   0.04025  -2.86478
   D63        1.20695   0.00012  -0.00189   0.05164   0.04938   1.25633
   D64       -0.80249   0.00004  -0.00165   0.04322   0.04117  -0.76133
   D65        0.04172   0.00001  -0.00004   0.02345   0.02342   0.06514
   D66       -2.19969   0.00006  -0.00238  -0.00792  -0.01021  -2.20990
   D67        1.85961   0.00005  -0.00309  -0.00867  -0.01175   1.84786
   D68        1.41499   0.00005  -0.00004   0.02651   0.02625   1.44124
   D69       -0.82642   0.00010  -0.00237  -0.00486  -0.00738  -0.83380
   D70       -3.05031   0.00009  -0.00308  -0.00561  -0.00892  -3.05923
   D71        3.04089  -0.00021   0.00040   0.02611   0.02664   3.06753
   D72        0.79948  -0.00016  -0.00193  -0.00526  -0.00699   0.79249
   D73       -1.42441  -0.00017  -0.00264  -0.00601  -0.00853  -1.43294
   D74       -1.63084  -0.00011  -0.00005   0.03244   0.03238  -1.59846
   D75        2.41094  -0.00007  -0.00238   0.00107  -0.00125   2.40968
   D76        0.18705  -0.00007  -0.00310   0.00032  -0.00279   0.18426
   D77        0.27408  -0.00013  -0.01818  -0.11742  -0.13559   0.13849
   D78       -0.70025   0.00014   0.00157  -0.02482  -0.02325  -0.72350
   D79       -2.91371  -0.00002   0.00134  -0.02374  -0.02240  -2.93611
   D80        1.38136   0.00009   0.00156  -0.02418  -0.02262   1.35873
   D81        2.48667   0.00003   0.00194  -0.02986  -0.02791   2.45875
   D82        0.27321  -0.00013   0.00172  -0.02878  -0.02706   0.24615
   D83       -1.71491  -0.00002   0.00193  -0.02922  -0.02728  -1.74220
   D84       -3.07728  -0.00005   0.00045  -0.00135  -0.00090  -3.07819
   D85        0.01931   0.00006   0.00008   0.00368   0.00375   0.02306
   D86       -1.07248  -0.00013  -0.00039  -0.00016  -0.00055  -1.07303
   D87        3.11745  -0.00013  -0.00039  -0.00013  -0.00052   3.11693
   D88        1.03417  -0.00016  -0.00035  -0.00038  -0.00072   1.03344
   D89        1.10449   0.00012  -0.00012  -0.00309  -0.00322   1.10127
   D90       -0.98877   0.00012  -0.00013  -0.00305  -0.00318  -0.99195
   D91       -3.07205   0.00009  -0.00008  -0.00330  -0.00339  -3.07544
   D92       -3.10490   0.00006  -0.00030  -0.00162  -0.00192  -3.10682
   D93        1.08503   0.00005  -0.00030  -0.00159  -0.00189   1.08314
   D94       -0.99826   0.00003  -0.00026  -0.00183  -0.00209  -1.00035
   D95       -0.60693   0.00018  -0.00054  -0.00255  -0.00310  -0.61003
   D96        1.57781   0.00011  -0.00015  -0.01111  -0.01125   1.56656
   D97       -2.70266   0.00016  -0.00014  -0.00817  -0.00831  -2.71097
   D98       -2.82908   0.00017  -0.00092   0.00116   0.00023  -2.82885
   D99       -0.64434   0.00009  -0.00053  -0.00740  -0.00792  -0.65227
   D100       1.35838   0.00014  -0.00052  -0.00447  -0.00499   1.35339
   D101       1.35455   0.00010  -0.00080  -0.00062  -0.00144   1.35312
   D102      -2.74390   0.00002  -0.00041  -0.00918  -0.00959  -2.75349
   D103      -0.74118   0.00007  -0.00041  -0.00625  -0.00665  -0.74783
         Item               Value     Threshold  Converged?
 Maximum Force            0.000940     0.000450     NO 
 RMS     Force            0.000163     0.000300     YES
 Maximum Displacement     0.348626     0.001800     NO 
 RMS     Displacement     0.086820     0.001200     NO 
 Predicted change in Energy=-2.620450D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 21:10:48 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.227832    0.666674   -0.920575
      2          6           0       -2.244812   -0.839609   -1.060137
      3          6           0       -3.631452   -1.458434   -0.928872
      4          1           0       -3.543116   -2.536264   -1.005831
      5          1           0       -4.301484   -1.139621   -1.720917
      6          1           0       -4.082167   -1.212727    0.027581
      7          7           0       -1.283261   -1.374512   -0.089626
      8          1           0       -1.853192   -1.034894   -2.057154
      9          1           0       -0.890949   -2.231484   -0.449713
     10          1           0       -1.757816   -1.606289    0.773883
     11          8           0       -3.126904    1.389444   -1.523233
     12          1           0       -3.777745    0.876878   -2.008161
     13          8           0       -1.358108    1.235428   -0.279450
     14         29           0        0.121879    0.034740    0.476663
     15         17           0        1.422615    1.820670    1.115714
     16          6           0        2.311088   -0.863805   -1.347103
     17          6           0        2.781332   -1.208274    0.050046
     18          6           0        3.666913   -2.445465    0.106992
     19          1           0        3.134448   -3.326479   -0.240854
     20          1           0        3.983404   -2.614147    1.130932
     21          1           0        4.549058   -2.311069   -0.507069
     22          7           0        1.609475   -1.299305    0.937162
     23          1           0        3.351984   -0.339669    0.370041
     24          1           0        1.258655   -2.247670    0.934986
     25          1           0        1.911136   -1.120567    1.884449
     26          8           0        3.249415   -1.000716   -2.257045
     27          1           0        2.917704   -0.716458   -3.114602
     28          8           0        1.199062   -0.460146   -1.601379
     29          8           0       -0.483885    4.107603   -0.282162
     30          8           0       -1.100996   -0.135562    2.548961
     31          1           0       -1.106803    3.399846   -0.446425
     32          1           0       -1.406168    0.709535    2.878192
     33          1           0       -0.738316   -0.593398    3.306869
     34          1           0        0.248231    3.652171    0.141131
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512830   0.000000
     3  C    2.546822   1.524121   0.000000
     4  H    3.463532   2.137096   1.084179   0.000000
     5  H    2.864138   2.180949   1.085321   1.742723   0.000000
     6  H    2.805300   2.167538   1.085503   1.763594   1.763715
     7  N    2.397735   1.467172   2.495071   2.701119   3.438889
     8  H    2.080264   1.088827   2.148165   2.493037   2.473491
     9  H    3.226188   2.035407   2.887483   2.726930   3.799984
    10  H    2.873755   2.046606   2.536089   2.686918   3.593335
    11  O    1.301509   2.441561   2.952667   3.981472   2.795512
    12  H    1.905062   2.488968   2.576810   3.565004   2.103112
    13  O    1.221041   2.387781   3.584234   4.418998   4.047487
    14  Cu   2.805842   2.954228   4.276983   4.715934   5.076871
    15  Cl   4.336351   5.026076   6.362111   6.938466   7.040960
    16  C    4.808959   4.564993   5.986842   6.097974   6.628870
    17  C    5.435923   5.160480   6.491892   6.548059   7.301186
    18  C    6.744577   6.236141   7.437296   7.295967   8.279000
    19  H    6.720218   5.982657   7.052684   6.767531   7.890882
    20  H    7.317918   6.836699   7.972735   7.824342   8.885193
    21  H    7.413783   6.973360   8.235633   8.110657   9.009874
    22  N    4.694804   4.365324   5.565493   5.643977   6.483080
    23  H    5.814874   5.798231   7.190771   7.366170   7.974184
    24  H    4.908370   4.270531   5.292448   5.187201   6.260730
    25  H    5.309750   5.101121   6.224886   6.332991   7.183013
    26  O    5.879334   5.625395   7.022811   7.075444   7.571183
    27  H    5.762234   5.557658   6.944018   7.035680   7.364652
    28  O    3.671079   3.506737   4.978224   5.210873   5.543644
    29  O    3.910104   5.308580   6.426989   7.350072   6.646611
    30  O    3.735106   3.850920   4.499835   4.935976   5.429836
    31  H    2.991948   4.432233   5.496316   6.440959   5.695356
    32  H    3.886849   4.314349   4.913829   5.494305   5.740561
    33  H    4.655933   4.626110   5.201925   5.499182   6.186530
    34  H    4.021356   5.275832   6.505009   7.347555   6.865014
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.806028   0.000000
     8  H    3.057135   2.076373   0.000000
     9  H    3.383718   1.008946   2.222973   0.000000
    10  H    2.472745   1.012212   2.889699   1.624659   0.000000
    11  O    3.176294   3.618522   2.790130   4.388970   4.015665
    12  H    2.933150   3.869365   2.713149   4.519322   4.240991
    13  O    3.675354   2.617905   2.925696   3.502386   3.056900
    14  Cu   4.408157   2.069080   3.386037   2.649484   2.512881
    15  Cl   6.378728   4.357040   5.380729   4.921696   4.687861
    16  C    6.548680   3.842058   4.227845   3.595677   4.648209
    17  C    6.863538   4.070388   5.094033   3.844784   4.613700
    18  C    7.846922   5.068512   6.094653   4.596717   5.529615
    19  H    7.524595   4.832100   5.781597   4.176895   5.284221
    20  H    8.260436   5.546550   6.835480   5.138500   5.839938
    21  H    8.717239   5.921768   6.709709   5.440892   6.474119
    22  N    5.764514   3.070483   4.585401   3.007407   3.385195
    23  H    7.493071   4.771550   5.785194   4.717355   5.279912
    24  H    5.515331   2.876381   4.484119   2.557039   3.088109
    25  H    6.275041   3.763726   5.451031   3.812365   3.863999
    26  O    7.682224   5.038112   5.106635   4.682291   5.884353
    27  H    7.688810   5.218392   4.897045   4.889046   6.145942
    28  O    5.577748   3.046865   3.139159   2.971888   3.962152
    29  O    6.430357   5.543434   5.609890   6.354353   5.948672
    30  O    4.050312   2.920678   4.752987   3.664567   2.396946
    31  H    5.509383   4.790923   4.776867   5.635467   5.193685
    32  H    4.356839   3.628540   5.253617   4.471017   3.148780
    33  H    4.724261   3.527504   5.496417   4.101040   2.912275
    34  H    6.514022   5.259873   5.587219   6.021979   5.663569
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959933   0.000000
    13  O    2.167800   2.995270   0.000000
    14  Cu   4.048382   4.700065   2.050297   0.000000
    15  Cl   5.277133   6.139470   3.165662   2.299967   0.000000
    16  C    5.888965   6.367171   4.360007   2.987665   3.749834
    17  C    6.643087   7.183702   4.818217   2.966442   3.486583
    18  C    7.969951   8.422278   6.240925   4.342274   4.924865
    19  H    7.942855   8.280700   6.402776   4.570361   5.591403
    20  H    8.580782   9.070645   6.733511   4.728219   5.121081
    21  H    8.581771   9.041678   6.893771   5.105925   5.429488
    22  N    5.976304   6.514049   4.087979   2.050532   3.130662
    23  H    6.967806   7.613729   5.008767   3.253480   2.990912
    24  H    6.205205   6.617419   4.522641   2.590698   4.075651
    25  H    6.579841   7.176738   4.573962   2.553045   3.079038
    26  O    6.848999   7.277931   5.490036   4.280982   4.761609
    27  H    6.595799   6.970794   5.489127   4.612821   5.154405
    28  O    4.705430   5.169305   3.340896   2.392382   3.554531
    29  O    3.989261   4.926070   3.002276   4.187001   3.289204
    30  O    4.797157   5.381206   3.153669   2.412228   3.499950
    31  H    3.046645   3.992282   2.185347   3.699417   3.366309
    32  H    4.774490   5.434043   3.201496   2.925341   3.513255
    33  H    5.741681   6.296775   4.073135   3.023997   3.911330
    34  H    4.391081   5.341367   2.932212   3.635155   2.383986
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513874   0.000000
    18  C    2.540532   1.522543   0.000000
    19  H    2.822494   2.167050   1.086601   0.000000
    20  H    3.464246   2.142375   1.084930   1.763502   0.000000
    21  H    2.794413   2.156708   1.083196   1.761548   1.759224
    22  N    2.428948   1.472587   2.497181   2.796908   2.720643
    23  H    2.075275   1.087434   2.145402   3.056394   2.480100
    24  H    2.868908   2.044997   2.554291   2.462728   2.756258
    25  H    3.266316   2.032233   2.827979   3.298402   2.663244
    26  O    1.314228   2.363229   2.801834   3.080165   3.823649
    27  H    1.874499   3.205539   3.732218   3.888138   4.770902
    28  O    1.210041   2.406341   3.598654   3.716532   4.456210
    29  O    5.801799   6.247443   7.766805   8.267987   8.193622
    30  O    5.229911   4.740016   5.833679   5.991994   5.831408
    31  H    5.538224   6.049698   7.567186   7.954490   8.035321
    32  H    5.843501   5.404772   6.585569   6.828986   6.568658
    33  H    5.570587   4.834552   5.751122   5.920673   5.577882
    34  H    5.183074   5.481681   6.990688   7.561595   7.361927
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427918   0.000000
    23  H    2.467534   2.068542   0.000000
    24  H    3.593090   1.011175   2.888193   0.000000
    25  H    3.754370   1.010099   2.231430   1.611699   0.000000
    26  O    2.543328   3.602987   2.710919   3.963216   4.354002
    27  H    3.464583   4.297437   3.531757   4.636402   5.115369
    28  O    3.980692   2.704962   2.921658   3.103537   3.618592
    29  O    8.159685   5.924826   5.909102   6.701298   6.145249
    30  O    6.781980   3.361375   4.961691   3.554415   3.238016
    31  H    8.037848   5.601295   5.876340   6.276793   5.913972
    32  H    7.486572   4.110613   5.480115   4.429717   3.916797
    33  H    6.741872   3.409683   5.041814   3.514304   3.052995
    34  H    7.380889   5.196515   5.061667   6.038153   5.346348
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962413   0.000000
    28  O    2.219473   2.304185   0.000000
    29  O    6.628168   6.547143   5.043508   0.000000
    30  O    6.540050   6.968739   4.756148   5.138145   0.000000
    31  H    6.451351   6.345060   4.642249   0.957042   4.633732
    32  H    7.139332   7.526148   5.312432   4.731312   0.956928
    33  H    6.857481   7.390326   5.278455   5.919906   0.956857
    34  H    6.033881   6.067191   4.566352   0.960515   4.686681
                   31         32         33         34
    31  H    0.000000
    32  H    4.287244   0.000000
    33  H    5.492630   1.525590   0.000000
    34  H    1.498336   4.345992   5.387024   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.72D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.456548   -0.395100   -0.655206
      2          6           0       -1.982837   -1.796080   -0.336601
      3          6           0       -3.083230   -2.722755    0.166742
      4          1           0       -2.648575   -3.687680    0.402196
      5          1           0       -3.849861   -2.896410   -0.581617
      6          1           0       -3.553651   -2.324610    1.060332
      7          7           0       -0.863428   -1.670560    0.603486
      8          1           0       -1.586266   -2.179970   -1.275166
      9          1           0       -0.225030   -2.439132    0.463074
     10          1           0       -1.202921   -1.737964    1.554682
     11          8           0       -3.565004   -0.213241   -1.312607
     12          1           0       -4.028892   -1.026000   -1.526390
     13          8           0       -1.798731    0.584587   -0.341473
     14         29           0        0.020716    0.198291    0.521145
     15         17           0        0.685275    2.397358    0.410188
     16          6           0        2.313987   -0.548526   -1.242181
     17          6           0        2.923068   -0.259789    0.113350
     18          6           0        4.167470   -1.085259    0.410339
     19          1           0        3.941477   -2.148064    0.418911
     20          1           0        4.559769   -0.806975    1.382827
     21          1           0        4.932922   -0.901639   -0.333758
     22          7           0        1.880138   -0.401933    1.143207
     23          1           0        3.188138    0.794211    0.076790
     24          1           0        1.860593   -1.357741    1.472637
     25          1           0        2.141425    0.158287    1.942071
     26          8           0        3.210572   -0.688048   -2.192899
     27          1           0        2.772138   -0.812878   -3.040503
     28          8           0        1.122406   -0.602525   -1.445697
     29          8           0       -1.917546    3.419940   -1.321433
     30          8           0       -1.000112    0.357350    2.700927
     31          1           0       -2.278986    2.545410   -1.178292
     32          1           0       -1.553522    1.131260    2.803459
     33          1           0       -0.479134    0.303263    3.501696
     34          1           0       -1.061186    3.369129   -0.889398
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4687221      0.2874690      0.2497552
 Leave Link  202 at Wed May 26 21:10:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1961.2880903347 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2591
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       7.06%
 GePol: Cavity surface area                          =    341.968 Ang**2
 GePol: Cavity volume                                =    361.690 Ang**3
 Leave Link  301 at Wed May 26 21:10:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  2.03D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  9.34D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 21:10:49 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 21:10:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999959   -0.007464    0.005152   -0.000147 Ang=  -1.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97871701082    
 Leave Link  401 at Wed May 26 21:10:53 2021, MaxMem=  4294967296 cpu:        55.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20139843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.10D-15 for   2570.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.00D-15 for   1503    634.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.21D-15 for   2570.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.56D-10 for   2406   2400.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for    150.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.16D-15 for   1275    521.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    164.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.54D-16 for   2585   1606.
 E= -2900.38389738733    
 DIIS: error= 6.47D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.38389738733     IErMin= 1 ErrMin= 6.47D-03
 ErrMax= 6.47D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 1.84D-01
 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.47D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.469 Goal=   None    Shift=    0.000
 Gap=     0.469 Goal=   None    Shift=    0.000
 GapD=    0.469 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.79D-03 MaxDP=2.88D-01              OVMax= 2.40D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.38D-03    CP:  9.78D-01
 E= -2900.40308404664     Delta-E=       -0.019186659310 Rises=F Damp=F
 DIIS: error= 5.01D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40308404664     IErMin= 2 ErrMin= 5.01D-04
 ErrMax= 5.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 1.84D-01
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03
 Coeff-Com: -0.274D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.273D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.01D-03 MaxDP=1.55D-01 DE=-1.92D-02 OVMax= 7.35D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.00D-04    CP:  9.65D-01  1.11D+00
 E= -2900.40370878142     Delta-E=       -0.000624734784 Rises=F Damp=F
 DIIS: error= 3.77D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40370878142     IErMin= 3 ErrMin= 3.77D-04
 ErrMax= 3.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-04 BMatP= 1.55D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03
 Coeff-Com: -0.160D-01 0.387D+00 0.629D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.159D-01 0.385D+00 0.631D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=1.68D-02 DE=-6.25D-04 OVMax= 4.47D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  9.66D-01  1.10D+00  8.15D-01
 E= -2900.40382700667     Delta-E=       -0.000118225245 Rises=F Damp=F
 DIIS: error= 1.59D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40382700667     IErMin= 4 ErrMin= 1.59D-04
 ErrMax= 1.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 7.23D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
 Coeff-Com:  0.109D-03-0.111D+00 0.311D+00 0.800D+00
 Coeff-En:   0.000D+00 0.000D+00 0.810D-01 0.919D+00
 Coeff:      0.109D-03-0.111D+00 0.311D+00 0.800D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.52D-04 MaxDP=2.30D-02 DE=-1.18D-04 OVMax= 1.75D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.63D-05    CP:  9.64D-01  1.11D+00  9.88D-01  8.02D-01
 E= -2900.40386672788     Delta-E=       -0.000039721206 Rises=F Damp=F
 DIIS: error= 6.43D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40386672788     IErMin= 5 ErrMin= 6.43D-05
 ErrMax= 6.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.81D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-03-0.659D-01 0.129D+00 0.382D+00 0.554D+00
 Coeff:      0.540D-03-0.659D-01 0.129D+00 0.382D+00 0.554D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.53D-05 MaxDP=5.66D-03 DE=-3.97D-05 OVMax= 5.04D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.88D-05    CP:  9.64D-01  1.11D+00  9.94D-01  9.15D-01  6.72D-01
 E= -2900.40386965392     Delta-E=       -0.000002926048 Rises=F Damp=F
 DIIS: error= 5.82D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40386965392     IErMin= 6 ErrMin= 5.82D-05
 ErrMax= 5.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 1.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-03 0.384D-02-0.298D-01-0.604D-01 0.170D+00 0.916D+00
 Coeff:      0.148D-03 0.384D-02-0.298D-01-0.604D-01 0.170D+00 0.916D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=3.10D-03 DE=-2.93D-06 OVMax= 8.81D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.91D-06    CP:  9.64D-01  1.11D+00  1.01D+00  8.96D-01  8.23D-01
                    CP:  1.15D+00
 E= -2900.40387186863     Delta-E=       -0.000002214708 Rises=F Damp=F
 DIIS: error= 5.25D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40387186863     IErMin= 7 ErrMin= 5.25D-05
 ErrMax= 5.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 2.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.673D-04 0.184D-01-0.458D-01-0.123D+00-0.617D-01 0.416D+00
 Coeff-Com:  0.796D+00
 Coeff:     -0.673D-04 0.184D-01-0.458D-01-0.123D+00-0.617D-01 0.416D+00
 Coeff:      0.796D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=7.51D-06 MaxDP=6.47D-04 DE=-2.21D-06 OVMax= 7.79D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.75D-06    CP:  9.64D-01  1.11D+00  1.01D+00  9.19D-01  8.29D-01
                    CP:  1.36D+00  1.05D+00
 E= -2900.40387344121     Delta-E=       -0.000001572580 Rises=F Damp=F
 DIIS: error= 4.57D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40387344121     IErMin= 8 ErrMin= 4.57D-05
 ErrMax= 4.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-07 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03 0.439D-02 0.145D-02-0.757D-02-0.118D+00-0.375D+00
 Coeff-Com:  0.291D+00 0.120D+01
 Coeff:     -0.109D-03 0.439D-02 0.145D-02-0.757D-02-0.118D+00-0.375D+00
 Coeff:      0.291D+00 0.120D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=8.39D-06 MaxDP=9.48D-04 DE=-1.57D-06 OVMax= 1.19D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  9.64D-01  1.11D+00  1.01D+00  9.12D-01  8.87D-01
                    CP:  1.54D+00  1.62D+00  1.80D+00
 E= -2900.40387539807     Delta-E=       -0.000001956858 Rises=F Damp=F
 DIIS: error= 3.70D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40387539807     IErMin= 9 ErrMin= 3.70D-05
 ErrMax= 3.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 7.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.243D-01 0.576D-01 0.157D+00 0.960D-01-0.474D+00
 Coeff-Com: -0.108D+01-0.222D+00 0.249D+01
 Coeff:      0.104D-03-0.243D-01 0.576D-01 0.157D+00 0.960D-01-0.474D+00
 Coeff:     -0.108D+01-0.222D+00 0.249D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.83D-05 MaxDP=2.28D-03 DE=-1.96D-06 OVMax= 2.79D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.85D-06    CP:  9.64D-01  1.11D+00  1.01D+00  9.06D-01  8.94D-01
                    CP:  1.85D+00  2.84D+00  3.00D+00  2.79D+00
 E= -2900.40387827800     Delta-E=       -0.000002879930 Rises=F Damp=F
 DIIS: error= 1.62D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40387827800     IErMin=10 ErrMin= 1.62D-05
 ErrMax= 1.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 4.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.817D-04-0.105D-01 0.194D-01 0.576D-01 0.827D-01-0.126D-01
 Coeff-Com: -0.503D+00-0.589D+00 0.906D+00 0.105D+01
 Coeff:      0.817D-04-0.105D-01 0.194D-01 0.576D-01 0.827D-01-0.126D-01
 Coeff:     -0.503D+00-0.589D+00 0.906D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=8.83D-06 MaxDP=1.11D-03 DE=-2.88D-06 OVMax= 1.32D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.09D-06    CP:  9.64D-01  1.11D+00  1.01D+00  9.03D-01  9.20D-01
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
 E= -2900.40387880468     Delta-E=       -0.000000526680 Rises=F Damp=F
 DIIS: error= 5.94D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40387880468     IErMin=11 ErrMin= 5.94D-06
 ErrMax= 5.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.876D-05 0.191D-02-0.692D-02-0.169D-01 0.118D-01 0.121D+00
 Coeff-Com:  0.809D-01-0.209D+00-0.277D+00 0.461D+00 0.834D+00
 Coeff:      0.876D-05 0.191D-02-0.692D-02-0.169D-01 0.118D-01 0.121D+00
 Coeff:      0.809D-01-0.209D+00-0.277D+00 0.461D+00 0.834D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.93D-06 MaxDP=3.49D-04 DE=-5.27D-07 OVMax= 3.83D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.33D-07    CP:  9.64D-01  1.11D+00  1.01D+00  9.01D-01  9.29D-01
                    CP:  2.01D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.33D+00
 E= -2900.40387885656     Delta-E=       -0.000000051878 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40387885656     IErMin=12 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 2.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.556D-05 0.198D-02-0.499D-02-0.135D-01-0.385D-02 0.495D-01
 Coeff-Com:  0.936D-01-0.246D-01-0.215D+00 0.716D-01 0.347D+00 0.698D+00
 Coeff:     -0.556D-05 0.198D-02-0.499D-02-0.135D-01-0.385D-02 0.495D-01
 Coeff:      0.936D-01-0.246D-01-0.215D+00 0.716D-01 0.347D+00 0.698D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=5.03D-07 MaxDP=5.16D-05 DE=-5.19D-08 OVMax= 5.95D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.19D-07    CP:  9.64D-01  1.11D+00  1.01D+00  9.01D-01  9.30D-01
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.38D+00  1.12D+00
 E= -2900.40387886321     Delta-E=       -0.000000006647 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40387886321     IErMin=13 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 6.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-05-0.510D-04 0.652D-03 0.121D-02-0.317D-02-0.194D-01
 Coeff-Com:  0.253D-02 0.393D-01 0.246D-01-0.929D-01-0.125D+00 0.158D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.313D-05-0.510D-04 0.652D-03 0.121D-02-0.317D-02-0.194D-01
 Coeff:      0.253D-02 0.393D-01 0.246D-01-0.929D-01-0.125D+00 0.158D+00
 Coeff:      0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=3.84D-07 MaxDP=4.16D-05 DE=-6.65D-09 OVMax= 5.42D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.48D-07    CP:  9.64D-01  1.11D+00  1.01D+00  9.01D-01  9.31D-01
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.38D+00  1.22D+00  1.44D+00
 E= -2900.40387886950     Delta-E=       -0.000000006293 Rises=F Damp=F
 DIIS: error= 3.19D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40387886950     IErMin=14 ErrMin= 3.19D-06
 ErrMax= 3.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 3.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-05-0.176D-02 0.452D-02 0.121D-01 0.289D-02-0.482D-01
 Coeff-Com: -0.783D-01 0.241D-01 0.196D+00-0.806D-01-0.333D+00-0.588D+00
 Coeff-Com:  0.194D+00 0.170D+01
 Coeff:      0.439D-05-0.176D-02 0.452D-02 0.121D-01 0.289D-02-0.482D-01
 Coeff:     -0.783D-01 0.241D-01 0.196D+00-0.806D-01-0.333D+00-0.588D+00
 Coeff:      0.194D+00 0.170D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=6.49D-07 MaxDP=8.15D-05 DE=-6.29D-09 OVMax= 1.06D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.03D-07    CP:  9.64D-01  1.11D+00  1.01D+00  9.00D-01  9.32D-01
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.40D+00  1.31D+00  2.29D+00  2.69D+00
 E= -2900.40387888005     Delta-E=       -0.000000010548 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40387888005     IErMin=15 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 2.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.456D-05-0.481D-03 0.631D-03 0.241D-02 0.406D-02 0.815D-02
 Coeff-Com: -0.272D-01-0.374D-01 0.347D-01 0.767D-01 0.305D-01-0.361D+00
 Coeff-Com: -0.109D+01 0.541D+00 0.182D+01
 Coeff:      0.456D-05-0.481D-03 0.631D-03 0.241D-02 0.406D-02 0.815D-02
 Coeff:     -0.272D-01-0.374D-01 0.347D-01 0.767D-01 0.305D-01-0.361D+00
 Coeff:     -0.109D+01 0.541D+00 0.182D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.27D-04 DE=-1.05D-08 OVMax= 1.66D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.52D-07    CP:  9.64D-01  1.11D+00  1.01D+00  8.99D-01  9.34D-01
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.41D+00  1.43D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2900.40387889019     Delta-E=       -0.000000010147 Rises=F Damp=F
 DIIS: error= 9.96D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40387889019     IErMin=16 ErrMin= 9.96D-07
 ErrMax= 9.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-05 0.811D-03-0.223D-02-0.561D-02-0.124D-02 0.290D-01
 Coeff-Com:  0.305D-01-0.185D-01-0.950D-01 0.626D-01 0.178D+00 0.215D+00
 Coeff-Com: -0.398D+00-0.709D+00 0.473D+00 0.124D+01
 Coeff:     -0.119D-05 0.811D-03-0.223D-02-0.561D-02-0.124D-02 0.290D-01
 Coeff:      0.305D-01-0.185D-01-0.950D-01 0.626D-01 0.178D+00 0.215D+00
 Coeff:     -0.398D+00-0.709D+00 0.473D+00 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=5.61D-07 MaxDP=7.19D-05 DE=-1.01D-08 OVMax= 9.28D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.92D-07    CP:  9.64D-01  1.11D+00  1.01D+00  8.99D-01  9.33D-01
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.41D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00
 E= -2900.40387889224     Delta-E=       -0.000000002045 Rises=F Damp=F
 DIIS: error= 2.19D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40387889224     IErMin=17 ErrMin= 2.19D-07
 ErrMax= 2.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 3.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.931D-06 0.294D-03-0.734D-03-0.189D-02-0.104D-02 0.770D-02
 Coeff-Com:  0.112D-01 0.178D-03-0.319D-01 0.914D-02 0.473D-01 0.106D+00
 Coeff-Com:  0.154D-01-0.263D+00-0.831D-01 0.338D+00 0.847D+00
 Coeff:     -0.931D-06 0.294D-03-0.734D-03-0.189D-02-0.104D-02 0.770D-02
 Coeff:      0.112D-01 0.178D-03-0.319D-01 0.914D-02 0.473D-01 0.106D+00
 Coeff:      0.154D-01-0.263D+00-0.831D-01 0.338D+00 0.847D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=9.26D-06 DE=-2.05D-09 OVMax= 1.11D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.16D-08    CP:  9.64D-01  1.11D+00  1.01D+00  8.99D-01  9.32D-01
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.41D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  1.23D+00
 E= -2900.40387889248     Delta-E=       -0.000000000246 Rises=F Damp=F
 DIIS: error= 2.04D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40387889248     IErMin=18 ErrMin= 2.04D-07
 ErrMax= 2.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 5.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-06-0.181D-03 0.505D-03 0.129D-02 0.415D-04-0.686D-02
 Coeff-Com: -0.702D-02 0.596D-02 0.214D-01-0.167D-01-0.435D-01-0.424D-01
 Coeff-Com:  0.120D+00 0.159D+00-0.158D+00-0.301D+00 0.190D+00 0.108D+01
 Coeff:      0.181D-06-0.181D-03 0.505D-03 0.129D-02 0.415D-04-0.686D-02
 Coeff:     -0.702D-02 0.596D-02 0.214D-01-0.167D-01-0.435D-01-0.424D-01
 Coeff:      0.120D+00 0.159D+00-0.158D+00-0.301D+00 0.190D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=7.19D-08 MaxDP=5.80D-06 DE=-2.46D-10 OVMax= 5.00D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.03D-08    CP:  9.64D-01  1.11D+00  1.01D+00  8.99D-01  9.32D-01
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.40D+00  1.48D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00  1.36D+00  1.68D+00
 E= -2900.40387889246     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2900.40387889248     IErMin=19 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 2.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-06-0.883D-04 0.224D-03 0.578D-03 0.221D-03-0.231D-02
 Coeff-Com: -0.346D-02 0.408D-03 0.956D-02-0.338D-02-0.154D-01-0.298D-01
 Coeff-Com:  0.409D-02 0.774D-01 0.117D-01-0.107D+00-0.209D+00 0.868D-01
 Coeff-Com:  0.118D+01
 Coeff:      0.247D-06-0.883D-04 0.224D-03 0.578D-03 0.221D-03-0.231D-02
 Coeff:     -0.346D-02 0.408D-03 0.956D-02-0.338D-02-0.154D-01-0.298D-01
 Coeff:      0.409D-02 0.774D-01 0.117D-01-0.107D+00-0.209D+00 0.868D-01
 Coeff:      0.118D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.29D-08 MaxDP=3.78D-06 DE= 2.00D-11 OVMax= 3.64D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  9.64D-01  1.11D+00  1.01D+00  8.99D-01  9.32D-01
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.40D+00  1.47D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.43D+00  2.06D+00  1.57D+00
 E= -2900.40387889245     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 1.71D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40387889248     IErMin=20 ErrMin= 1.71D-07
 ErrMax= 1.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-12 BMatP= 1.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-06 0.119D-03-0.329D-03-0.856D-03-0.734D-05 0.452D-02
 Coeff-Com:  0.480D-02-0.440D-02-0.140D-01 0.115D-01 0.287D-01 0.268D-01
 Coeff-Com: -0.823D-01-0.106D+00 0.114D+00 0.198D+00-0.164D+00-0.756D+00
 Coeff-Com:  0.114D+00 0.163D+01
 Coeff:     -0.104D-06 0.119D-03-0.329D-03-0.856D-03-0.734D-05 0.452D-02
 Coeff:      0.480D-02-0.440D-02-0.140D-01 0.115D-01 0.287D-01 0.268D-01
 Coeff:     -0.823D-01-0.106D+00 0.114D+00 0.198D+00-0.164D+00-0.756D+00
 Coeff:      0.114D+00 0.163D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=6.17D-08 MaxDP=7.87D-06 DE= 1.00D-11 OVMax= 5.35D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40387889272     Delta-E=       -0.000000000267 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40387889272     IErMin=20 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 8.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D-04-0.157D-03-0.424D-03-0.721D-04 0.141D-02 0.308D-02
 Coeff-Com: -0.108D-02-0.650D-02 0.245D-02 0.112D-01 0.219D-01-0.230D-03
 Coeff-Com: -0.581D-01-0.123D-01 0.770D-01 0.174D+00-0.168D-01-0.981D+00
 Coeff-Com: -0.719D-01 0.186D+01
 Coeff:      0.623D-04-0.157D-03-0.424D-03-0.721D-04 0.141D-02 0.308D-02
 Coeff:     -0.108D-02-0.650D-02 0.245D-02 0.112D-01 0.219D-01-0.230D-03
 Coeff:     -0.581D-01-0.123D-01 0.770D-01 0.174D+00-0.168D-01-0.981D+00
 Coeff:     -0.719D-01 0.186D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=8.22D-08 MaxDP=1.10D-05 DE=-2.67D-10 OVMax= 6.56D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.03D-08    CP:  1.00D+00
 E= -2900.40387889290     Delta-E=       -0.000000000180 Rises=F Damp=F
 DIIS: error= 7.28D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40387889290     IErMin=20 ErrMin= 7.28D-08
 ErrMax= 7.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 4.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-04 0.258D-04-0.132D-03-0.718D-03 0.375D-04 0.146D-02
 Coeff-Com:  0.110D-02-0.306D-02-0.547D-02-0.423D-03 0.291D-01 0.179D-01
 Coeff-Com: -0.449D-01-0.524D-01 0.970D-01 0.306D+00-0.137D+00-0.787D+00
 Coeff-Com:  0.913D-02 0.157D+01
 Coeff:      0.136D-04 0.258D-04-0.132D-03-0.718D-03 0.375D-04 0.146D-02
 Coeff:      0.110D-02-0.306D-02-0.547D-02-0.423D-03 0.291D-01 0.179D-01
 Coeff:     -0.449D-01-0.524D-01 0.970D-01 0.306D+00-0.137D+00-0.787D+00
 Coeff:      0.913D-02 0.157D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=5.84D-08 MaxDP=7.34D-06 DE=-1.80D-10 OVMax= 5.22D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.00D+00  1.72D+00
 E= -2900.40387889281     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 2.57D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40387889290     IErMin=20 ErrMin= 2.57D-08
 ErrMax= 2.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 1.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-05-0.282D-04 0.448D-04-0.177D-03 0.146D-03 0.137D-03
 Coeff-Com: -0.248D-04-0.681D-03-0.200D-02-0.151D-02 0.661D-02 0.352D-02
 Coeff-Com: -0.109D-01-0.364D-01 0.174D-02 0.235D+00-0.244D-01-0.485D+00
 Coeff-Com:  0.157D+00 0.116D+01
 Coeff:      0.374D-05-0.282D-04 0.448D-04-0.177D-03 0.146D-03 0.137D-03
 Coeff:     -0.248D-04-0.681D-03-0.200D-02-0.151D-02 0.661D-02 0.352D-02
 Coeff:     -0.109D-01-0.364D-01 0.174D-02 0.235D+00-0.244D-01-0.485D+00
 Coeff:      0.157D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=2.14D-06 DE= 8.91D-11 OVMax= 1.67D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.33D-09    CP:  1.00D+00  1.92D+00  1.65D+00
 E= -2900.40387889284     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40387889290     IErMin=20 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 4.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04 0.195D-03-0.120D-03-0.303D-03-0.211D-03 0.835D-03
 Coeff-Com:  0.126D-02-0.813D-03-0.956D-02-0.274D-02 0.157D-01 0.124D-01
 Coeff-Com: -0.478D-01-0.106D+00 0.144D+00 0.276D+00-0.192D+00-0.534D+00
 Coeff-Com:  0.452D+00 0.991D+00
 Coeff:      0.165D-04 0.195D-03-0.120D-03-0.303D-03-0.211D-03 0.835D-03
 Coeff:      0.126D-02-0.813D-03-0.956D-02-0.274D-02 0.157D-01 0.124D-01
 Coeff:     -0.478D-01-0.106D+00 0.144D+00 0.276D+00-0.192D+00-0.534D+00
 Coeff:      0.452D+00 0.991D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=8.41D-09 MaxDP=7.57D-07 DE=-2.55D-11 OVMax= 7.20D-07

 Error on total polarization charges =  0.01427
 SCF Done:  E(UBHandHLYP) =  -2900.40387889     A.U. after   24 cycles
            NFock= 24  Conv=0.84D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890738402152D+03 PE=-1.078900641845D+04 EE= 3.036576047069D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Wed May 26 21:16:26 2021, MaxMem=  4294967296 cpu:      5278.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.14372166D+03


 **** Warning!!: The largest beta MO coefficient is  0.14281964D+03

 Leave Link  801 at Wed May 26 21:16:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 21:16:27 2021, MaxMem=  4294967296 cpu:        15.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 21:16:27 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 21:23:47 2021, MaxMem=  4294967296 cpu:      7002.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 2.12D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.12D+01 4.02D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.37D-01 9.34D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.70D-03 3.79D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.76D-05 6.05D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.43D-07 2.64D-05.
     99 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.30D-09 2.61D-06.
     34 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 2.12D-11 2.49D-07.
      3 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.46D-13 1.53D-08.
      2 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 2.88D-15 2.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 21:56:16 2021, MaxMem=  4294967296 cpu:     31150.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Wed May 26 21:56:28 2021, MaxMem=  4294967296 cpu:       198.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 21:56:28 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 22:01:49 2021, MaxMem=  4294967296 cpu:      5129.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.24309307D-02-7.26205271D+00 2.38048301D+00
 Polarizability= 1.89921508D+02 7.88298593D+00 1.74748631D+02
                 7.88328854D+00 1.89217399D+00 1.59637660D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000334280    0.000316086   -0.000375962
      2        6           0.000115032   -0.000169350    0.000197588
      3        6          -0.000460128   -0.000094622   -0.000128208
      4        1           0.000020056   -0.000054691   -0.000032535
      5        1           0.000021239    0.000086477   -0.000320875
      6        1          -0.000258274   -0.000102100    0.000187676
      7        7          -0.000050617   -0.000137668    0.000114980
      8        1           0.000024774   -0.000056825    0.000058411
      9        1           0.000026946    0.000214772    0.000161780
     10        1           0.000243053   -0.000113804    0.000072102
     11        8          -0.000117997    0.000142539    0.000183289
     12        1           0.000181494    0.000048811    0.000001324
     13        8          -0.000064910    0.000009653   -0.000046983
     14       29          -0.000011131   -0.000027870    0.000140422
     15       17           0.000123493   -0.000211694   -0.000133661
     16        6           0.000004688   -0.000043915   -0.000114158
     17        6           0.000032834    0.000051975   -0.000001911
     18        6          -0.000001598    0.000001891   -0.000015856
     19        1          -0.000000584   -0.000010951    0.000004284
     20        1           0.000007597    0.000013542   -0.000007491
     21        1           0.000000520    0.000003122   -0.000008598
     22        7           0.000064007    0.000029779   -0.000098806
     23        1           0.000067579    0.000040540   -0.000026238
     24        1          -0.000000953   -0.000070060    0.000070475
     25        1          -0.000144490   -0.000089975    0.000036217
     26        8           0.000052806    0.000054940    0.000041261
     27        1          -0.000032851   -0.000011986   -0.000033962
     28        8           0.000078502    0.000024144    0.000082653
     29        8           0.000061305   -0.000210785   -0.000073775
     30        8          -0.000135149    0.000069370    0.000084104
     31        1          -0.000232897   -0.000022012   -0.000058225
     32        1           0.000034305    0.000022520   -0.000066402
     33        1           0.000081044    0.000014493   -0.000082080
     34        1          -0.000063975    0.000283654    0.000189160
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000460128 RMS     0.000128562
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 22:01:49 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000789776 RMS     0.000143759
 Search for a local minimum.
 Step number  14 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14376D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.84D-04 DEPred=-2.62D-04 R= 7.01D-01
 TightC=F SS=  1.41D+00  RLast= 5.11D-01 DXNew= 3.5676D-01 1.5333D+00
 Trust test= 7.01D-01 RLast= 5.11D-01 DXMaxT set to 3.57D-01
 ITU=  1  0  0  0  0  0 -1  0 -1  1  0  0  1  0
     Eigenvalues ---    0.00008   0.00035   0.00045   0.00130   0.00171
     Eigenvalues ---    0.00180   0.00197   0.00224   0.00258   0.00267
     Eigenvalues ---    0.00337   0.00474   0.00618   0.00913   0.01020
     Eigenvalues ---    0.01153   0.01294   0.01331   0.01551   0.01704
     Eigenvalues ---    0.01799   0.01943   0.02273   0.02687   0.02813
     Eigenvalues ---    0.03025   0.03088   0.03310   0.03624   0.03858
     Eigenvalues ---    0.03969   0.03996   0.04259   0.04606   0.04728
     Eigenvalues ---    0.04760   0.04868   0.04890   0.05008   0.05072
     Eigenvalues ---    0.05431   0.05774   0.05986   0.06279   0.06374
     Eigenvalues ---    0.06750   0.07368   0.08442   0.09935   0.10609
     Eigenvalues ---    0.13034   0.13368   0.13697   0.14354   0.15616
     Eigenvalues ---    0.15667   0.15963   0.16251   0.16821   0.17543
     Eigenvalues ---    0.17829   0.19834   0.20729   0.23572   0.24293
     Eigenvalues ---    0.25944   0.27651   0.30081   0.30214   0.31295
     Eigenvalues ---    0.33967   0.34234   0.35584   0.35899   0.36011
     Eigenvalues ---    0.36176   0.36188   0.36334   0.36606   0.36962
     Eigenvalues ---    0.37267   0.42345   0.47101   0.47760   0.48184
     Eigenvalues ---    0.48727   0.51080   0.55280   0.55773   0.56042
     Eigenvalues ---    0.57071   0.57510   0.57730   0.60309   0.81079
     Eigenvalues ---    0.90648
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13
 RFO step:  Lambda=-1.94479674D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.84D-04 SmlDif=  1.00D-05
 RMS Error=  0.1813851502D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.67516    0.32484
 Iteration  1 RMS(Cart)=  0.14292466 RMS(Int)=  0.10944954
 Iteration  2 RMS(Cart)=  0.09158345 RMS(Int)=  0.07281831
 Iteration  3 RMS(Cart)=  0.09288622 RMS(Int)=  0.03654530
 Iteration  4 RMS(Cart)=  0.09807661 RMS(Int)=  0.00524086
 Iteration  5 RMS(Cart)=  0.01022414 RMS(Int)=  0.00105754
 Iteration  6 RMS(Cart)=  0.00008470 RMS(Int)=  0.00105677
 Iteration  7 RMS(Cart)=  0.00000007 RMS(Int)=  0.00105677
 ITry= 1 IFail=0 DXMaxC= 2.53D+00 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85884   0.00045   0.00082   0.00278   0.00499   2.86383
    R2        2.45950  -0.00003   0.00000  -0.00205  -0.00205   2.45744
    R3        2.30743  -0.00024   0.00007   0.00107   0.00318   2.31061
    R4        2.88017   0.00066  -0.00074   0.00056  -0.00018   2.87999
    R5        2.77255   0.00048  -0.00042   0.00028  -0.00131   2.77124
    R6        2.05758  -0.00004   0.00010   0.00110   0.00120   2.05878
    R7        2.04880   0.00006  -0.00001   0.00008   0.00007   2.04887
    R8        2.05096   0.00024   0.00036   0.00108   0.00144   2.05240
    R9        2.05130   0.00026   0.00000   0.00024   0.00024   2.05154
   R10        1.90663  -0.00023  -0.00017   0.00146   0.00129   1.90792
   R11        1.91280  -0.00001   0.00005   0.00052   0.00022   1.91302
   R12        3.90999   0.00010  -0.00038   0.00851   0.00532   3.91531
   R13        4.52957   0.00000   0.02107   0.00585   0.02763   4.55720
   R14        1.81401  -0.00015  -0.00003  -0.00043  -0.00046   1.81355
   R15        3.87450  -0.00013  -0.00241   0.01679   0.01484   3.88934
   R16        4.34631  -0.00021   0.00041   0.00071   0.00113   4.34743
   R17        3.87494   0.00007  -0.00048  -0.00325  -0.00373   3.87121
   R18        4.55845  -0.00007  -0.00574  -0.03356  -0.03904   4.51941
   R19        4.50508   0.00014  -0.02334   0.11803   0.09469   4.59977
   R20        2.86081   0.00001   0.00032   0.00045   0.00077   2.86158
   R21        2.48353   0.00001   0.00003  -0.00023  -0.00021   2.48333
   R22        2.28665  -0.00008  -0.00005  -0.00013  -0.00018   2.28646
   R23        2.87719  -0.00001  -0.00020  -0.00071  -0.00091   2.87628
   R24        2.78279   0.00024   0.00019   0.00091   0.00110   2.78388
   R25        2.05495   0.00006   0.00029  -0.00049  -0.00019   2.05476
   R26        2.05338   0.00001  -0.00002  -0.00067  -0.00068   2.05269
   R27        2.05022  -0.00001   0.00012  -0.00020  -0.00009   2.05013
   R28        2.04694   0.00001  -0.00003  -0.00004  -0.00007   2.04687
   R29        1.91084   0.00006   0.00018  -0.00118  -0.00099   1.90985
   R30        1.90881  -0.00003  -0.00009   0.00065   0.00056   1.90937
   R31        1.81870   0.00004   0.00006  -0.00007  -0.00001   1.81869
   R32        1.80855   0.00018  -0.00041   0.00254   0.00213   1.81068
   R33        1.81511   0.00008   0.00052  -0.00250  -0.00199   1.81313
   R34        1.80833  -0.00001  -0.00002   0.00007   0.00004   1.80838
   R35        1.80820  -0.00004  -0.00005  -0.00015  -0.00019   1.80801
    A1        2.09724   0.00023   0.00185   0.00942   0.01202   2.10926
    A2        2.11790   0.00008  -0.00181  -0.00914  -0.01245   2.10545
    A3        2.06746  -0.00031  -0.00011  -0.00001   0.00063   2.06809
    A4        1.98945  -0.00003   0.00382   0.00690   0.01184   2.00129
    A5        1.86986  -0.00020  -0.00227  -0.00915  -0.01486   1.85500
    A6        1.83280   0.00005  -0.00238   0.00245   0.00080   1.83360
    A7        1.97280   0.00052   0.00308   0.00461   0.00968   1.98248
    A8        1.91057  -0.00023  -0.00103   0.00390   0.00204   1.91261
    A9        1.88031  -0.00015  -0.00194  -0.00993  -0.01172   1.86859
   A10        1.90012  -0.00006  -0.00009   0.00075   0.00065   1.90077
   A11        1.96011  -0.00033  -0.00174  -0.00058  -0.00233   1.95778
   A12        1.94093   0.00040   0.00151   0.00231   0.00382   1.94475
   A13        1.86558   0.00007  -0.00104  -0.00314  -0.00418   1.86140
   A14        1.89801  -0.00012  -0.00036  -0.00263  -0.00299   1.89502
   A15        1.89673   0.00003   0.00163   0.00297   0.00460   1.90133
   A16        1.90543   0.00000  -0.00019  -0.00239  -0.00050   1.90493
   A17        1.91827   0.00019   0.00194   0.00356   0.00728   1.92555
   A18        1.95822  -0.00005  -0.00427  -0.01999  -0.02793   1.93028
   A19        1.86740  -0.00003  -0.00009  -0.00351  -0.00387   1.86352
   A20        1.99558  -0.00005  -0.00229   0.01686   0.01548   2.01107
   A21        1.81405  -0.00005   0.00548   0.00647   0.01123   1.82528
   A22        1.94206   0.00001  -0.00705  -0.00140  -0.01395   1.92812
   A23        1.98860  -0.00008  -0.00040   0.00251   0.00211   1.99071
   A24        2.02085   0.00009  -0.00050  -0.00624  -0.00968   2.01116
   A25        1.37731   0.00007  -0.00022  -0.01329  -0.01520   1.36211
   A26        1.68205   0.00008   0.00072   0.01993   0.02117   1.70322
   A27        1.41290   0.00000   0.00437   0.00718   0.00961   1.42251
   A28        1.62679  -0.00022  -0.00074   0.00152   0.00254   1.62934
   A29        1.56302   0.00008   0.00535  -0.02114  -0.01526   1.54776
   A30        1.60330   0.00009  -0.00090  -0.01232  -0.01357   1.58973
   A31        1.67380  -0.00004   0.00399   0.02073   0.02547   1.69927
   A32        1.70007   0.00012  -0.01233   0.02253   0.01005   1.71012
   A33        1.77661  -0.00079  -0.00958   0.08528   0.07540   1.85202
   A34        1.97524   0.00007   0.00009   0.00072   0.00082   1.97606
   A35        2.15953  -0.00010  -0.00022   0.00048   0.00026   2.15979
   A36        2.14766   0.00003   0.00007  -0.00108  -0.00101   2.14665
   A37        1.98241  -0.00002   0.00086  -0.00191  -0.00105   1.98136
   A38        1.89953   0.00000   0.00046   0.00547   0.00593   1.90546
   A39        1.82640  -0.00002  -0.00067  -0.00161  -0.00228   1.82412
   A40        1.97154   0.00003  -0.00056  -0.00090  -0.00146   1.97007
   A41        1.91010  -0.00001  -0.00019  -0.00060  -0.00080   1.90929
   A42        1.86472   0.00002   0.00005  -0.00047  -0.00042   1.86430
   A43        1.94104   0.00001  -0.00014  -0.00071  -0.00085   1.94020
   A44        1.90849   0.00000  -0.00038   0.00020  -0.00018   1.90831
   A45        1.93014  -0.00001   0.00030  -0.00038  -0.00008   1.93007
   A46        1.89549   0.00000   0.00028   0.00073   0.00101   1.89650
   A47        1.89462   0.00000  -0.00005  -0.00046  -0.00050   1.89412
   A48        1.89310   0.00000  -0.00001   0.00066   0.00065   1.89375
   A49        1.98429  -0.00015   0.00249   0.01070   0.01315   1.99744
   A50        1.93691   0.00005   0.00020   0.00105   0.00118   1.93810
   A51        1.88825   0.00001  -0.00256  -0.01289  -0.01542   1.87283
   A52        1.91004   0.00008   0.00068   0.00174   0.00235   1.91239
   A53        1.89269   0.00009  -0.00006  -0.00092  -0.00099   1.89170
   A54        1.84584  -0.00008  -0.00108  -0.00075  -0.00180   1.84404
   A55        1.91781  -0.00003   0.00005  -0.00073  -0.00068   1.91713
   A56        1.79374   0.00028   0.00085  -0.00499  -0.00414   1.78959
   A57        1.09959   0.00001  -0.00001   0.00844   0.00726   1.10684
   A58        2.35927  -0.00001  -0.00981  -0.02059  -0.03111   2.32815
   A59        1.97889  -0.00002   0.00921   0.01101   0.02154   2.00043
   A60        1.97674  -0.00001  -0.00054   0.00925   0.00943   1.98617
   A61        2.12010  -0.00011  -0.00021  -0.00884  -0.00899   2.11111
   A62        1.84515   0.00006   0.00020   0.00149   0.00137   1.84652
   A63        3.00411  -0.00015  -0.00096  -0.01177  -0.01266   2.99145
   A64        3.05936   0.00015   0.00050   0.00664   0.00597   3.06534
   A65        2.74443  -0.00027   0.03746  -0.15811  -0.12065   2.62378
   A66        3.08494  -0.00005   0.00768   0.03075   0.03731   3.12226
   A67        3.00461  -0.00019   0.00753   0.00043   0.00710   3.01171
   A68        3.07266   0.00013  -0.01048   0.20377   0.19329   3.26595
    D1       -0.76948   0.00037   0.02716   0.07811   0.10537  -0.66410
    D2       -2.96555  -0.00014   0.02221   0.07434   0.09602  -2.86952
    D3        1.32144   0.00010   0.02644   0.08843   0.11522   1.43666
    D4        2.40968   0.00038   0.02906   0.06971   0.09824   2.50792
    D5        0.21361  -0.00012   0.02411   0.06593   0.08889   0.30250
    D6       -1.78259   0.00012   0.02834   0.08003   0.10809  -1.67450
    D7        0.03540  -0.00008   0.00925   0.00417   0.01310   0.04851
    D8        3.14051  -0.00009   0.00735   0.01213   0.01980  -3.12288
    D9        0.06730   0.00014  -0.01234   0.03524   0.02373   0.09103
   D10       -3.03735   0.00015  -0.01051   0.02677   0.01651  -3.02084
   D11       -3.10635  -0.00014  -0.00060   0.00663   0.00714  -3.09921
   D12        1.11440   0.00001   0.00180   0.01039   0.01331   1.12771
   D13       -1.01548  -0.00008  -0.00017   0.00528   0.00622  -1.00926
   D14       -0.96561  -0.00002   0.00190   0.00342   0.00430  -0.96131
   D15       -3.02804   0.00014   0.00429   0.00719   0.01046  -3.01758
   D16        1.12525   0.00005   0.00233   0.00208   0.00338   1.12863
   D17        1.13033  -0.00003   0.00073  -0.00345  -0.00282   1.12751
   D18       -0.93211   0.00012   0.00312   0.00032   0.00334  -0.92876
   D19       -3.06199   0.00003   0.00116  -0.00480  -0.00374  -3.06573
   D20       -2.60880   0.00017  -0.01653  -0.13559  -0.15161  -2.76041
   D21        1.63118   0.00010  -0.01744  -0.13200  -0.15082   1.48036
   D22       -0.37798   0.00007  -0.02284  -0.13036  -0.15253  -0.53051
   D23        1.46838  -0.00001  -0.02191  -0.14080  -0.16234   1.30605
   D24       -0.57482  -0.00008  -0.02281  -0.13721  -0.16155  -0.73637
   D25       -2.58398  -0.00011  -0.02821  -0.13557  -0.16326  -2.74724
   D26       -0.64478   0.00006  -0.02120  -0.14175  -0.16284  -0.80763
   D27       -2.68799  -0.00001  -0.02211  -0.13815  -0.16206  -2.85005
   D28        1.58603  -0.00004  -0.02751  -0.13651  -0.16377   1.42226
   D29       -1.94738   0.00006  -0.01702  -0.08988  -0.10265  -2.05003
   D30        2.26899  -0.00002  -0.01780  -0.08693  -0.10376   2.16523
   D31        0.15150   0.00007  -0.01793  -0.10793  -0.12553   0.02598
   D32        0.33573   0.00003   0.01481   0.11900   0.13365   0.46937
   D33       -2.66888   0.00022   0.00728   0.11857   0.12655  -2.54233
   D34        1.92970   0.00010   0.01948   0.09792   0.11830   2.04800
   D35        2.51775  -0.00005   0.00923   0.11272   0.12203   2.63979
   D36       -0.48686   0.00013   0.00170   0.11229   0.11493  -0.37192
   D37       -2.17146   0.00002   0.01390   0.09165   0.10668  -2.06478
   D38       -1.73596  -0.00014   0.01141   0.12098   0.13252  -1.60343
   D39        1.54262   0.00005   0.00388   0.12055   0.12543   1.66804
   D40       -0.14199  -0.00007   0.01608   0.09990   0.11718  -0.02481
   D41        0.18895   0.00019  -0.02139   0.88929   0.86439   1.05334
   D42        2.38109   0.00011  -0.02960   0.87480   0.84234  -3.05975
   D43       -1.84534   0.00005  -0.02552   0.88878   0.86114  -0.98420
   D44       -0.14148  -0.00007   0.01676   0.10017   0.11713  -0.02435
   D45        1.54564  -0.00007   0.01984   0.12998   0.14924   1.69489
   D46       -2.14362   0.00004   0.02028   0.11227   0.13319  -2.01043
   D47       -0.22661  -0.00012  -0.00189  -0.08727  -0.08973  -0.31633
   D48        2.97164  -0.00007  -0.00957  -0.11802  -0.12704   2.84459
   D49       -1.63802  -0.00011  -0.00528  -0.09844  -0.10241  -1.74043
   D50        1.73509  -0.00005  -0.01698  -0.16122  -0.17799   1.55710
   D51       -0.37346  -0.00007  -0.02176  -0.17332  -0.19485  -0.56832
   D52       -2.41963  -0.00009  -0.01771  -0.17009  -0.18716  -2.60679
   D53       -0.14081   0.00020  -0.03595   0.77833   0.74555   0.60475
   D54        2.86939   0.00001  -0.02914   0.77601   0.74966  -2.66414
   D55       -1.70957   0.00014  -0.04148   0.79831   0.75922  -0.95035
   D56        1.99315   0.00007  -0.01635  -0.08076  -0.09628   1.89686
   D57       -0.16893   0.00003  -0.01932  -0.09198  -0.11050  -0.27943
   D58       -2.18659   0.00009  -0.01665  -0.08414  -0.10009  -2.28668
   D59       -1.18580   0.00007  -0.00970  -0.04876  -0.05870  -1.24450
   D60        2.93531   0.00003  -0.01267  -0.05998  -0.07291   2.86240
   D61        0.91765   0.00009  -0.01000  -0.05214  -0.06251   0.85514
   D62       -2.86478   0.00009  -0.01307  -0.06908  -0.08296  -2.94773
   D63        1.25633   0.00006  -0.01604  -0.08031  -0.09717   1.15916
   D64       -0.76133   0.00012  -0.01337  -0.07246  -0.08677  -0.84809
   D65        0.06514   0.00003  -0.00761  -0.04604  -0.05387   0.01127
   D66       -2.20990   0.00003   0.00332  -0.02108  -0.01699  -2.22689
   D67        1.84786   0.00006   0.00382  -0.02463  -0.02035   1.82751
   D68        1.44124   0.00009  -0.00853  -0.05593  -0.06674   1.37450
   D69       -0.83380   0.00009   0.00240  -0.03097  -0.02987  -0.86367
   D70       -3.05923   0.00012   0.00290  -0.03452  -0.03322  -3.09245
   D71        3.06753  -0.00013  -0.00865  -0.05662  -0.06618   3.00135
   D72        0.79249  -0.00012   0.00227  -0.03166  -0.02930   0.76319
   D73       -1.43294  -0.00010   0.00277  -0.03522  -0.03266  -1.46559
   D74       -1.59846  -0.00003  -0.01052  -0.06385  -0.07518  -1.67364
   D75        2.40968  -0.00003   0.00041  -0.03889  -0.03830   2.37139
   D76        0.18426   0.00000   0.00091  -0.04245  -0.04166   0.14260
   D77        0.13849   0.00007   0.04405  -0.75162  -0.70757  -0.56909
   D78       -0.72350   0.00001   0.00755   0.02338   0.03093  -0.69257
   D79       -2.93611  -0.00002   0.00728   0.02163   0.02890  -2.90721
   D80        1.35873  -0.00004   0.00735   0.02056   0.02791   1.38665
   D81        2.45875   0.00004   0.00907   0.02013   0.02920   2.48795
   D82        0.24615   0.00001   0.00879   0.01839   0.02717   0.27332
   D83       -1.74220   0.00000   0.00886   0.01732   0.02618  -1.71601
   D84       -3.07819  -0.00001   0.00029  -0.00136  -0.00107  -3.07925
   D85        0.02306  -0.00005  -0.00122   0.00190   0.00068   0.02374
   D86       -1.07303  -0.00002   0.00018   0.01440   0.01458  -1.05845
   D87        3.11693  -0.00003   0.00017   0.01380   0.01397   3.13090
   D88        1.03344  -0.00003   0.00024   0.01309   0.01332   1.04677
   D89        1.10127  -0.00001   0.00104   0.01955   0.02060   1.12187
   D90       -0.99195  -0.00002   0.00103   0.01895   0.01999  -0.97196
   D91       -3.07544  -0.00001   0.00110   0.01825   0.01934  -3.05609
   D92       -3.10682   0.00003   0.00062   0.01797   0.01860  -3.08823
   D93        1.08314   0.00002   0.00061   0.01737   0.01799   1.10113
   D94       -1.00035   0.00002   0.00068   0.01667   0.01735  -0.98300
   D95       -0.61003   0.00001   0.00101   0.02666   0.02764  -0.58238
   D96        1.56656   0.00003   0.00365   0.03723   0.04090   1.60746
   D97       -2.71097   0.00003   0.00270   0.03677   0.03947  -2.67150
   D98       -2.82885   0.00001  -0.00007   0.02553   0.02543  -2.80342
   D99       -0.65227   0.00003   0.00257   0.03610   0.03869  -0.61358
   D100       1.35339   0.00003   0.00162   0.03564   0.03726   1.39065
   D101       1.35312  -0.00001   0.00047   0.02714   0.02758   1.38070
   D102      -2.75349   0.00001   0.00311   0.03771   0.04083  -2.71265
   D103      -0.74783   0.00001   0.00216   0.03724   0.03941  -0.70842
         Item               Value     Threshold  Converged?
 Maximum Force            0.000790     0.000450     NO 
 RMS     Force            0.000144     0.000300     YES
 Maximum Displacement     2.534056     0.001800     NO 
 RMS     Displacement     0.357960     0.001200     NO 
 Predicted change in Energy=-3.289895D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 22:01:49 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.189761    0.604511   -1.124344
      2          6           0       -2.142886   -0.910103   -1.144424
      3          6           0       -3.507436   -1.588791   -1.137887
      4          1           0       -3.365248   -2.663279   -1.109884
      5          1           0       -4.076589   -1.373543   -2.037506
      6          1           0       -4.092510   -1.294667   -0.271993
      7          7           0       -1.283351   -1.309761   -0.025483
      8          1           0       -1.612778   -1.164725   -2.061527
      9          1           0       -0.929104   -2.239729   -0.195823
     10          1           0       -1.819966   -1.354046    0.831773
     11          8           0       -3.096768    1.252571   -1.794014
     12          1           0       -3.728579    0.687880   -2.244505
     13          8           0       -1.354674    1.245492   -0.502394
     14         29           0        0.159671    0.132287    0.336361
     15         17           0        1.518473    1.963145    0.643294
     16          6           0        2.197347   -1.134555   -1.467501
     17          6           0        2.762804   -1.255055   -0.067936
     18          6           0        3.603919   -2.506135    0.141804
     19          1           0        3.016899   -3.405348   -0.021711
     20          1           0        3.982029   -2.518529    1.158589
     21          1           0        4.446704   -2.516892   -0.538514
     22          7           0        1.667096   -1.131197    0.908950
     23          1           0        3.389866   -0.374531    0.049376
     24          1           0        1.306654   -2.048770    1.131558
     25          1           0        2.049090   -0.771450    1.772407
     26          8           0        3.042667   -1.508059   -2.401760
     27          1           0        2.655950   -1.359731   -3.270481
     28          8           0        1.095238   -0.699184   -1.711980
     29          8           0       -0.807338    4.262755    1.058802
     30          8           0       -0.989369    0.248957    2.430568
     31          1           0       -1.264234    3.685654    0.445375
     32          1           0       -1.258659    1.134249    2.674491
     33          1           0       -0.611892   -0.135597    3.221145
     34          1           0        0.038126    3.822599    1.168468
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515473   0.000000
     3  C    2.558716   1.524027   0.000000
     4  H    3.472813   2.137519   1.084217   0.000000
     5  H    2.882131   2.179811   1.086085   1.740664   0.000000
     6  H    2.820254   2.170267   1.085630   1.761837   1.767346
     7  N    2.386108   1.466478   2.502370   2.709655   3.443034
     8  H    2.083607   1.089460   2.150040   2.494482   2.472761
     9  H    3.246708   2.034949   2.821170   2.636228   3.748165
    10  H    2.792685   2.051028   2.604269   2.805711   3.650409
    11  O    1.300423   2.451330   2.944910   3.984219   2.813505
    12  H    1.905170   2.505624   2.541012   3.556634   2.100815
    13  O    1.222722   2.383290   3.615439   4.437335   4.077344
    14  Cu   2.806508   2.929347   4.310823   4.725661   5.084159
    15  Cl   4.326828   4.985684   6.406920   6.951846   7.044494
    16  C    4.731683   4.358025   5.732324   5.779910   6.304308
    17  C    5.394617   5.034244   6.369623   6.373521   7.118325
    18  C    6.696715   6.101432   7.283578   7.082422   8.063645
    19  H    6.663639   5.840387   6.863868   6.516639   7.649133
    20  H    7.283966   6.738360   7.888619   7.690865   8.744561
    21  H    7.357243   6.809669   8.030502   7.834187   8.729304
    22  N    4.692794   4.333727   5.583432   5.634488   6.459896
    23  H    5.785187   5.685362   7.103295   7.225913   7.816716
    24  H    4.934968   4.286721   5.342043   5.218078   6.283168
    25  H    5.315289   5.108795   6.325570   6.418853   7.238915
    26  O    5.785590   5.369209   6.671413   6.638136   7.129837
    27  H    5.651997   5.267933   6.525930   6.528572   6.844524
    28  O    3.582758   3.294245   4.722880   4.910817   5.225755
    29  O    4.478836   5.778958   6.808566   7.695197   7.214082
    30  O    3.768921   3.931233   4.738339   5.163402   5.668079
    31  H    3.579673   4.941708   5.946297   6.866006   6.298374
    32  H    3.946989   4.421012   5.196746   5.760245   6.035947
    33  H    4.681956   4.690629   5.431124   5.720835   6.417947
    34  H    4.536139   5.701294   6.868291   7.670753   7.362678
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.819994   0.000000
     8  H    3.060782   2.067615   0.000000
     9  H    3.302435   1.009627   2.259180   0.000000
    10  H    2.527109   1.012326   2.906880   1.622967   0.000000
    11  O    3.129932   3.603017   2.849054   4.410118   3.914005
    12  H    2.820238   3.859245   2.818198   4.539279   4.156411
    13  O    3.741823   2.600355   2.882128   3.524466   2.958732
    14  Cu   4.526294   2.071894   3.251720   2.663665   2.524596
    15  Cl   6.552421   4.359976   5.186942   4.935474   4.710038
    16  C    6.404465   3.771654   3.856272   3.551517   4.633967
    17  C    6.858465   4.046747   4.809188   3.823104   4.671302
    18  C    7.802173   5.034353   5.819620   4.553379   5.587656
    19  H    7.420331   4.783686   5.533096   4.118243   5.322738
    20  H    8.291114   5.530585   6.595741   5.102097   5.926717
    21  H    8.630356   5.878256   6.392593   5.393846   6.519283
    22  N    5.881701   3.100030   4.425204   3.031439   3.495028
    23  H    7.545587   4.766468   5.486964   4.710901   5.358540
    24  H    5.629351   2.931382   4.415926   2.607109   3.216872
    25  H    6.494041   3.824571   5.316295   3.859975   4.024153
    26  O    7.449308   4.939680   4.680471   4.601789   5.841631
    27  H    7.384909   5.103979   4.440906   4.804221   6.071437
    28  O    5.416723   2.979053   2.769885   2.961414   3.924020
    29  O    6.591534   5.696946   6.312110   6.623535   5.711866
    30  O    4.395008   2.923733   4.750374   3.618718   2.411568
    31  H    5.772119   5.017593   5.471035   5.969390   5.084950
    32  H    4.755219   3.641930   5.276414   4.441963   3.146790
    33  H    5.065585   3.517117   5.474258   4.025377   2.941626
    34  H    6.732272   5.432581   6.166989   6.288771   5.510310
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959690   0.000000
    13  O    2.168692   2.996883   0.000000
    14  Cu   4.049436   4.699792   2.058149   0.000000
    15  Cl   5.267432   6.123500   3.175312   2.300563   0.000000
    16  C    5.816583   6.248328   4.383253   3.001821   3.809471
    17  C    6.603190   7.116917   4.836850   2.977327   3.522928
    18  C    7.923034   8.346361   6.251187   4.343037   4.957322
    19  H    7.887597   8.197366   6.400939   4.561450   5.613220
    20  H    8.546837   9.017516   6.738480   4.723696   5.140042
    21  H    8.525790   8.945179   6.914682   5.114900   5.481052
    22  N    5.973505   6.508965   4.095318   2.048555   3.109279
    23  H    6.937000   7.553997   5.043767   3.282283   3.052799
    24  H    6.232812   6.651362   4.539231   2.589385   4.047065
    25  H    6.579960   7.186563   4.563812   2.539463   3.005738
    26  O    6.758927   7.120158   5.525056   4.301128   4.862590
    27  H    6.488285   6.782887   5.525812   4.633231   5.258611
    28  O    4.624823   5.047449   3.353644   2.400485   3.579726
    29  O    4.737221   5.676726   3.441045   4.303231   3.297006
    30  O    4.826538   5.436197   3.119102   2.391571   3.524494
    31  H    3.780600   4.721769   2.619320   3.829596   3.278669
    32  H    4.833237   5.522343   3.180282   2.912463   3.539109
    33  H    5.766580   6.345485   4.040281   2.998175   3.948226
    34  H    5.020846   5.971843   3.372410   3.784914   2.434092
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514281   0.000000
    18  C    2.539594   1.522060   0.000000
    19  H    2.813979   2.165747   1.086238   0.000000
    20  H    3.463643   2.141784   1.084884   1.763812   0.000000
    21  H    2.798835   2.156199   1.083159   1.760904   1.759569
    22  N    2.434891   1.473167   2.496048   2.803545   2.710337
    23  H    2.073802   1.087332   2.144318   3.054507   2.485505
    24  H    2.895554   2.046739   2.542878   2.468861   2.716438
    25  H    3.263561   2.032270   2.843501   3.330606   2.676810
    26  O    1.314120   2.364122   2.789422   3.043847   3.818316
    27  H    1.873969   3.206037   3.722442   3.856079   4.766336
    28  O    1.209943   2.406793   3.604867   3.724663   4.459119
    29  O    6.673926   6.667959   8.131295   8.636672   8.302638
    30  O    5.221514   4.752197   5.824712   5.951286   5.830240
    31  H    6.235066   6.394618   7.882216   8.296300   8.156214
    32  H    5.852140   5.422347   6.581153   6.793956   6.565482
    33  H    5.556360   4.843533   5.733660   5.863063   5.571051
    34  H    6.015309   5.893652   7.336334   7.907771   7.467554
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.426590   0.000000
    23  H    2.460128   2.068658   0.000000
    24  H    3.587226   1.010650   2.883395   0.000000
    25  H    3.759718   1.010393   2.219022   1.610418   0.000000
    26  O    2.541801   3.604861   2.722775   3.973719   4.353557
    27  H    3.465468   4.300896   3.539873   4.655461   5.113225
    28  O    3.989162   2.717154   2.910858   3.154645   3.613309
    29  O    8.724677   5.936328   6.335604   6.656546   5.831949
    30  O    6.783528   3.358118   5.023596   3.498385   3.272100
    31  H    8.488488   5.657707   6.188907   6.321703   5.710071
    32  H    7.497026   4.099930   5.547651   4.369563   3.922581
    33  H    6.737581   3.395770   5.111876   3.421611   3.095799
    34  H    7.908128   5.221205   5.486568   6.006954   5.051139
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962407   0.000000
    28  O    2.218683   2.302406   0.000000
    29  O    7.752439   7.896164   5.993151   0.000000
    30  O    6.534203   6.955443   4.733419   4.245639   0.000000
    31  H    7.323266   7.391302   5.426610   0.958171   3.978370
    32  H    7.159017   7.542333   5.305038   3.549886   0.956952
    33  H    6.845181   7.370109   5.250489   4.905041   0.956756
    34  H    7.084469   7.308475   5.464520   0.959465   3.926774
                   31         32         33         34
    31  H    0.000000
    32  H    3.388017   0.000000
    33  H    4.767851   1.526318   0.000000
    34  H    1.495914   3.343199   4.505920   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.50D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.298958   -0.942794   -0.650409
      2          6           0       -1.604577   -2.093188    0.050365
      3          6           0       -2.544003   -3.130629    0.653567
      4          1           0       -1.954444   -3.883143    1.165105
      5          1           0       -3.121807   -3.650578   -0.104969
      6          1           0       -3.225600   -2.680298    1.368563
      7          7           0       -0.692359   -1.489339    1.026982
      8          1           0       -0.987951   -2.560918   -0.716398
      9          1           0        0.032600   -2.153163    1.257458
     10          1           0       -1.184411   -1.283663    1.887440
     11          8           0       -3.374971   -1.141789   -1.353046
     12          1           0       -3.687964   -2.048923   -1.340926
     13          8           0       -1.840767    0.189387   -0.593167
     14         29           0       -0.022047    0.352843    0.356314
     15         17           0        0.406772    2.431557   -0.531183
     16          6           0        2.417994   -0.772138   -0.982170
     17          6           0        2.935995    0.078237    0.158699
     18          6           0        4.226386   -0.447620    0.771098
     19          1           0        4.088665   -1.444455    1.180080
     20          1           0        4.540891    0.215123    1.570367
     21          1           0        5.012783   -0.486448    0.027253
     22          7           0        1.863433    0.260659    1.151954
     23          1           0        3.119333    1.052129   -0.288753
     24          1           0        1.925896   -0.463192    1.854487
     25          1           0        2.026201    1.129828    1.640777
     26          8           0        3.370685   -1.219076   -1.769278
     27          1           0        2.985291   -1.704364   -2.505616
     28          8           0        1.244068   -0.987746   -1.180598
     29          8           0       -2.693795    3.515483   -0.817253
     30          8           0       -1.174761    1.089112    2.318143
     31          1           0       -2.838515    2.581230   -0.973199
     32          1           0       -1.806167    1.789460    2.155061
     33          1           0       -0.693642    1.349728    3.102991
     34          1           0       -1.745125    3.559307   -0.680587
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4487466      0.3018344      0.2354624
 Leave Link  202 at Wed May 26 22:01:49 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1954.2584192432 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2597
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     165
 GePol: Fraction of low-weight points (<1% of avg)   =       6.35%
 GePol: Cavity surface area                          =    346.444 Ang**2
 GePol: Cavity volume                                =    363.710 Ang**3
 Leave Link  301 at Wed May 26 22:01:50 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.07D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  4.65D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 22:01:50 2021, MaxMem=  4294967296 cpu:         9.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 22:01:50 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991835    0.112655    0.003472   -0.059672 Ang=  14.65 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97740057079    
 Leave Link  401 at Wed May 26 22:01:54 2021, MaxMem=  4294967296 cpu:        56.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20233227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2596.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.63D-15 for   2579    926.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2596.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.92D-13 for   1985   1903.
 E= -2900.23602961864    
 DIIS: error= 4.44D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.23602961864     IErMin= 1 ErrMin= 4.44D-02
 ErrMax= 4.44D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D+00 BMatP= 2.33D+00
 IDIUse=3 WtCom= 5.56D-01 WtEn= 4.44D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.57D-01 MaxDP=3.28D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.51D-01    CP:  1.64D+00
 E= -2897.89952464981     Delta-E=        2.336504968832 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.32D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.23602961864     IErMin= 1 ErrMin= 4.44D-02
 ErrMax= 6.32D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D+01 BMatP= 2.33D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.894D+00 0.106D+00
 Coeff:      0.894D+00 0.106D+00
 Gap=    -0.407 Goal=   None    Shift=    0.000
 Gap=     0.550 Goal=   None    Shift=    0.000
 RMSDP=2.09D-01 MaxDP=3.81D+01 DE= 2.34D+00 OVMax= 6.33D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.39D-02    CP:  1.25D+00  9.03D-01
 E= -2900.30231109513     Delta-E=       -2.402786445317 Rises=F Damp=F
 DIIS: error= 1.63D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.30231109513     IErMin= 3 ErrMin= 1.63D-02
 ErrMax= 1.63D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.19D-01 BMatP= 2.33D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.634D-01 0.153D+00 0.783D+00
 Coeff:      0.634D-01 0.153D+00 0.783D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=3.18D-02 MaxDP=5.03D+00 DE=-2.40D+00 OVMax= 6.01D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  1.10D+00  7.59D-01  7.48D-01
 E= -2900.39613497966     Delta-E=       -0.093823884539 Rises=F Damp=F
 DIIS: error= 1.76D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.39613497966     IErMin= 4 ErrMin= 1.76D-03
 ErrMax= 1.76D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-02 BMatP= 9.19D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-02 0.252D-01 0.945D-01 0.882D+00
 Coeff:     -0.162D-02 0.252D-01 0.945D-01 0.882D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.50D-03 MaxDP=1.13D+00 DE=-9.38D-02 OVMax= 3.50D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.81D-03    CP:  1.07D+00  7.26D-01  7.20D-01  9.81D-01
 E= -2900.40018268085     Delta-E=       -0.004047701189 Rises=F Damp=F
 DIIS: error= 1.17D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40018268085     IErMin= 5 ErrMin= 1.17D-03
 ErrMax= 1.17D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.00D-03 BMatP= 1.86D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-02 0.146D-03 0.220D-02 0.398D+00 0.601D+00
 Coeff:     -0.152D-02 0.146D-03 0.220D-02 0.398D+00 0.601D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.62D-03 MaxDP=2.79D-01 DE=-4.05D-03 OVMax= 1.13D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.36D-04    CP:  1.08D+00  7.32D-01  7.30D-01  9.64D-01  9.45D-01
 E= -2900.40190966214     Delta-E=       -0.001726981291 Rises=F Damp=F
 DIIS: error= 5.20D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40190966214     IErMin= 6 ErrMin= 5.20D-04
 ErrMax= 5.20D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-03 BMatP= 9.00D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.986D-03-0.141D-02 0.163D-01 0.648D-01 0.211D+00 0.710D+00
 Coeff:     -0.986D-03-0.141D-02 0.163D-01 0.648D-01 0.211D+00 0.710D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.94D-03 MaxDP=2.97D-01 DE=-1.73D-03 OVMax= 4.98D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.95D-04    CP:  1.08D+00  7.43D-01  7.41D-01  9.42D-01  8.88D-01
                    CP:  1.12D+00
 E= -2900.40222281641     Delta-E=       -0.000313154267 Rises=F Damp=F
 DIIS: error= 2.44D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40222281641     IErMin= 7 ErrMin= 2.44D-04
 ErrMax= 2.44D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-04 BMatP= 1.48D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-03-0.845D-03 0.141D-01-0.642D-01-0.654D-01 0.239D+00
 Coeff-Com:  0.877D+00
 Coeff:     -0.292D-03-0.845D-03 0.141D-01-0.642D-01-0.654D-01 0.239D+00
 Coeff:      0.877D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.18D-03 MaxDP=2.03D-01 DE=-3.13D-04 OVMax= 5.41D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.02D-04    CP:  1.08D+00  7.49D-01  7.48D-01  9.19D-01  8.64D-01
                    CP:  1.28D+00  1.57D+00
 E= -2900.40234478709     Delta-E=       -0.000121970682 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40234478709     IErMin= 8 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.91D-05 BMatP= 3.07D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D-04-0.126D-03 0.173D-02-0.253D-01-0.544D-01-0.929D-01
 Coeff-Com:  0.259D+00 0.912D+00
 Coeff:      0.986D-04-0.126D-03 0.173D-02-0.253D-01-0.544D-01-0.929D-01
 Coeff:      0.259D+00 0.912D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.30D-04 MaxDP=6.79D-02 DE=-1.22D-04 OVMax= 3.60D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.07D-04    CP:  1.09D+00  7.51D-01  7.50D-01  9.04D-01  8.65D-01
                    CP:  1.43D+00  1.87D+00  1.56D+00
 E= -2900.40238855682     Delta-E=       -0.000043769725 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40238855682     IErMin= 9 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-05 BMatP= 4.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-04 0.874D-04-0.156D-02 0.456D-02-0.283D-02-0.797D-01
 Coeff-Com: -0.779D-01 0.329D+00 0.828D+00
 Coeff:      0.564D-04 0.874D-04-0.156D-02 0.456D-02-0.283D-02-0.797D-01
 Coeff:     -0.779D-01 0.329D+00 0.828D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.54D-04 MaxDP=2.48D-02 DE=-4.38D-05 OVMax= 2.68D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.85D-05    CP:  1.08D+00  7.52D-01  7.50D-01  8.97D-01  8.65D-01
                    CP:  1.47D+00  2.04D+00  1.94D+00  1.48D+00
 E= -2900.40241112387     Delta-E=       -0.000022567046 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40241112387     IErMin=10 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.83D-06 BMatP= 1.83D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-04-0.706D-06 0.488D-03 0.471D-02 0.180D-01 0.562D-01
 Coeff-Com: -0.753D-01-0.453D+00-0.241D+00 0.169D+01
 Coeff:     -0.350D-04-0.706D-06 0.488D-03 0.471D-02 0.180D-01 0.562D-01
 Coeff:     -0.753D-01-0.453D+00-0.241D+00 0.169D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.33D-04 MaxDP=3.72D-02 DE=-2.26D-05 OVMax= 4.76D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.33D-05    CP:  1.09D+00  7.52D-01  7.50D-01  8.88D-01  8.69D-01
                    CP:  1.55D+00  2.23D+00  2.42D+00  2.25D+00  1.82D+00
 E= -2900.40244209333     Delta-E=       -0.000030969469 Rises=F Damp=F
 DIIS: error= 7.96D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40244209333     IErMin=11 ErrMin= 7.96D-05
 ErrMax= 7.96D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.06D-06 BMatP= 9.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-04-0.436D-04 0.395D-03-0.383D-02-0.107D-02 0.561D-01
 Coeff-Com:  0.723D-01-0.174D+00-0.585D+00-0.188D+00 0.182D+01
 Coeff:     -0.392D-04-0.436D-04 0.395D-03-0.383D-02-0.107D-02 0.561D-01
 Coeff:      0.723D-01-0.174D+00-0.585D+00-0.188D+00 0.182D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.52D-04 MaxDP=2.33D-02 DE=-3.10D-05 OVMax= 6.24D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.86D-05    CP:  1.09D+00  7.52D-01  7.50D-01  8.82D-01  8.71D-01
                    CP:  1.60D+00  2.33D+00  2.78D+00  2.90D+00  2.76D+00
                    CP:  2.40D+00
 E= -2900.40247072281     Delta-E=       -0.000028629479 Rises=F Damp=F
 DIIS: error= 4.60D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40247072281     IErMin=12 ErrMin= 4.60D-05
 ErrMax= 4.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.10D-06 BMatP= 6.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.713D-05-0.838D-05-0.912D-03-0.488D-02-0.153D-01-0.217D-01
 Coeff-Com:  0.101D+00 0.312D+00-0.516D-01-0.146D+01 0.735D+00 0.141D+01
 Coeff:     -0.713D-05-0.838D-05-0.912D-03-0.488D-02-0.153D-01-0.217D-01
 Coeff:      0.101D+00 0.312D+00-0.516D-01-0.146D+01 0.735D+00 0.141D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=1.23D-02 DE=-2.86D-05 OVMax= 6.32D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.38D-05    CP:  1.09D+00  7.52D-01  7.50D-01  8.81D-01  8.74D-01
                    CP:  1.63D+00  2.34D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.28D+00
 E= -2900.40248570984     Delta-E=       -0.000014987023 Rises=F Damp=F
 DIIS: error= 1.43D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40248570984     IErMin=13 ErrMin= 1.43D-05
 ErrMax= 1.43D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.54D-07 BMatP= 3.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-04 0.215D-04-0.544D-03-0.124D-02-0.625D-02-0.250D-01
 Coeff-Com:  0.247D-01 0.177D+00 0.141D+00-0.584D+00-0.220D+00 0.650D+00
 Coeff-Com:  0.845D+00
 Coeff:      0.125D-04 0.215D-04-0.544D-03-0.124D-02-0.625D-02-0.250D-01
 Coeff:      0.247D-01 0.177D+00 0.141D+00-0.584D+00-0.220D+00 0.650D+00
 Coeff:      0.845D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=3.76D-05 MaxDP=4.72D-03 DE=-1.50D-05 OVMax= 2.32D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  1.09D+00  7.52D-01  7.50D-01  8.82D-01  8.73D-01
                    CP:  1.63D+00  2.34D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.92D+00  1.42D+00
 E= -2900.40248760380     Delta-E=       -0.000001893962 Rises=F Damp=F
 DIIS: error= 9.52D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40248760380     IErMin=14 ErrMin= 9.52D-06
 ErrMax= 9.52D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-07 BMatP= 7.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D-05 0.289D-05-0.637D-04 0.618D-03 0.115D-02-0.494D-02
 Coeff-Com: -0.117D-01-0.837D-03 0.638D-01 0.992D-01-0.231D+00-0.782D-01
 Coeff-Com:  0.274D+00 0.887D+00
 Coeff:      0.561D-05 0.289D-05-0.637D-04 0.618D-03 0.115D-02-0.494D-02
 Coeff:     -0.117D-01-0.837D-03 0.638D-01 0.992D-01-0.231D+00-0.782D-01
 Coeff:      0.274D+00 0.887D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.66D-05 MaxDP=5.79D-03 DE=-1.89D-06 OVMax= 7.08D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.78D-06    CP:  1.08D+00  7.52D-01  7.50D-01  8.83D-01  8.73D-01
                    CP:  1.63D+00  2.33D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.51D+00  1.56D+00
 E= -2900.40248782713     Delta-E=       -0.000000223336 Rises=F Damp=F
 DIIS: error= 6.89D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40248782713     IErMin=15 ErrMin= 6.89D-06
 ErrMax= 6.89D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.02D-08 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-05-0.402D-05 0.140D-03 0.498D-03 0.198D-02 0.463D-02
 Coeff-Com: -0.106D-01-0.463D-01-0.129D-01 0.186D+00-0.305D-01-0.191D+00
 Coeff-Com: -0.115D+00 0.347D+00 0.866D+00
 Coeff:     -0.126D-05-0.402D-05 0.140D-03 0.498D-03 0.198D-02 0.463D-02
 Coeff:     -0.106D-01-0.463D-01-0.129D-01 0.186D+00-0.305D-01-0.191D+00
 Coeff:     -0.115D+00 0.347D+00 0.866D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=2.26D-03 DE=-2.23D-07 OVMax= 3.11D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.29D-06    CP:  1.08D+00  7.52D-01  7.50D-01  8.83D-01  8.73D-01
                    CP:  1.63D+00  2.32D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.53D+00  1.73D+00  1.48D+00
 E= -2900.40248790370     Delta-E=       -0.000000076567 Rises=F Damp=F
 DIIS: error= 5.66D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40248790370     IErMin=16 ErrMin= 5.66D-06
 ErrMax= 5.66D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-08 BMatP= 6.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.510D-06-0.129D-06 0.714D-04-0.118D-03-0.135D-04 0.197D-02
 Coeff-Com:  0.313D-03-0.943D-02-0.171D-01 0.144D-01 0.463D-01-0.175D-01
 Coeff-Com: -0.859D-01-0.134D+00 0.178D+00 0.102D+01
 Coeff:     -0.510D-06-0.129D-06 0.714D-04-0.118D-03-0.135D-04 0.197D-02
 Coeff:      0.313D-03-0.943D-02-0.171D-01 0.144D-01 0.463D-01-0.175D-01
 Coeff:     -0.859D-01-0.134D+00 0.178D+00 0.102D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.25D-06 MaxDP=6.72D-04 DE=-7.66D-08 OVMax= 1.85D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  1.08D+00  7.52D-01  7.50D-01  8.83D-01  8.73D-01
                    CP:  1.63D+00  2.32D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.55D+00  1.69D+00  1.53D+00
                    CP:  1.48D+00
 E= -2900.40248795479     Delta-E=       -0.000000051086 Rises=F Damp=F
 DIIS: error= 5.11D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40248795479     IErMin=17 ErrMin= 5.11D-06
 ErrMax= 5.11D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-08 BMatP= 2.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.661D-06-0.143D-06-0.811D-04-0.237D-03-0.102D-02-0.226D-02
 Coeff-Com:  0.602D-02 0.255D-01 0.600D-02-0.103D+00 0.224D-01 0.105D+00
 Coeff-Com:  0.484D-01-0.225D+00-0.476D+00 0.183D+00 0.141D+01
 Coeff:     -0.661D-06-0.143D-06-0.811D-04-0.237D-03-0.102D-02-0.226D-02
 Coeff:      0.602D-02 0.255D-01 0.600D-02-0.103D+00 0.224D-01 0.105D+00
 Coeff:      0.484D-01-0.225D+00-0.476D+00 0.183D+00 0.141D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.39D-06 MaxDP=9.34D-04 DE=-5.11D-08 OVMax= 2.45D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  1.08D+00  7.52D-01  7.50D-01  8.82D-01  8.73D-01
                    CP:  1.63D+00  2.32D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.56D+00  1.63D+00  1.48D+00
                    CP:  1.98D+00  2.37D+00
 E= -2900.40248801622     Delta-E=       -0.000000061435 Rises=F Damp=F
 DIIS: error= 3.89D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40248801622     IErMin=18 ErrMin= 3.89D-06
 ErrMax= 3.89D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-08 BMatP= 1.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-05 0.177D-05-0.767D-04 0.829D-04-0.157D-03-0.224D-02
 Coeff-Com:  0.906D-03 0.136D-01 0.164D-01-0.343D-01-0.323D-01 0.338D-01
 Coeff-Com:  0.753D-01 0.803D-01-0.221D+00-0.907D+00 0.188D+00 0.179D+01
 Coeff:      0.103D-05 0.177D-05-0.767D-04 0.829D-04-0.157D-03-0.224D-02
 Coeff:      0.906D-03 0.136D-01 0.164D-01-0.343D-01-0.323D-01 0.338D-01
 Coeff:      0.753D-01 0.803D-01-0.221D+00-0.907D+00 0.188D+00 0.179D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=7.99D-06 MaxDP=1.72D-03 DE=-6.14D-08 OVMax= 3.52D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  1.08D+00  7.52D-01  7.50D-01  8.82D-01  8.73D-01
                    CP:  1.63D+00  2.32D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.57D+00  1.51D+00  1.39D+00
                    CP:  2.68D+00  3.00D+00  2.47D+00
 E= -2900.40248807901     Delta-E=       -0.000000062792 Rises=F Damp=F
 DIIS: error= 2.10D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40248807901     IErMin=19 ErrMin= 2.10D-06
 ErrMax= 2.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-09 BMatP= 1.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-06-0.817D-06 0.477D-04 0.838D-04 0.484D-03 0.120D-02
 Coeff-Com: -0.299D-02-0.134D-01-0.415D-02 0.507D-01-0.564D-02-0.515D-01
 Coeff-Com: -0.358D-01 0.103D+00 0.263D+00 0.634D-02-0.734D+00-0.198D+00
 Coeff-Com:  0.162D+01
 Coeff:     -0.122D-06-0.817D-06 0.477D-04 0.838D-04 0.484D-03 0.120D-02
 Coeff:     -0.299D-02-0.134D-01-0.415D-02 0.507D-01-0.564D-02-0.515D-01
 Coeff:     -0.358D-01 0.103D+00 0.263D+00 0.634D-02-0.734D+00-0.198D+00
 Coeff:      0.162D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.78D-06 MaxDP=5.71D-04 DE=-6.28D-08 OVMax= 2.39D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.08D+00  7.52D-01  7.50D-01  8.82D-01  8.73D-01
                    CP:  1.63D+00  2.32D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.57D+00  1.47D+00  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00
 E= -2900.40248810279     Delta-E=       -0.000000023775 Rises=F Damp=F
 DIIS: error= 9.52D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40248810279     IErMin=20 ErrMin= 9.52D-07
 ErrMax= 9.52D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-09 BMatP= 4.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-06-0.800D-06 0.488D-04-0.267D-04 0.184D-03 0.131D-02
 Coeff-Com: -0.127D-02-0.994D-02-0.825D-02 0.297D-01 0.110D-01-0.284D-01
 Coeff-Com: -0.406D-01-0.579D-03 0.174D+00 0.395D+00-0.331D+00-0.849D+00
 Coeff-Com:  0.600D+00 0.106D+01
 Coeff:     -0.142D-06-0.800D-06 0.488D-04-0.267D-04 0.184D-03 0.131D-02
 Coeff:     -0.127D-02-0.994D-02-0.825D-02 0.297D-01 0.110D-01-0.284D-01
 Coeff:     -0.406D-01-0.579D-03 0.174D+00 0.395D+00-0.331D+00-0.849D+00
 Coeff:      0.600D+00 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.74D-06 MaxDP=4.50D-04 DE=-2.38D-08 OVMax= 1.21D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40248810864     Delta-E=       -0.000000005855 Rises=F Damp=F
 DIIS: error= 3.63D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40248810864     IErMin=20 ErrMin= 3.63D-07
 ErrMax= 3.63D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.47D-10 BMatP= 1.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-07-0.616D-05-0.351D-04-0.128D-03-0.111D-03 0.837D-03
 Coeff-Com:  0.255D-02-0.206D-03-0.107D-01 0.317D-02 0.116D-01 0.425D-02
 Coeff-Com: -0.348D-01-0.548D-01 0.880D-01 0.179D+00-0.130D+00-0.404D+00
 Coeff-Com:  0.245D+00 0.110D+01
 Coeff:     -0.205D-07-0.616D-05-0.351D-04-0.128D-03-0.111D-03 0.837D-03
 Coeff:      0.255D-02-0.206D-03-0.107D-01 0.317D-02 0.116D-01 0.425D-02
 Coeff:     -0.348D-01-0.548D-01 0.880D-01 0.179D+00-0.130D+00-0.404D+00
 Coeff:      0.245D+00 0.110D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=3.95D-04 DE=-5.86D-09 OVMax= 4.46D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  1.00D+00
 E= -2900.40248810976     Delta-E=       -0.000000001112 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40248810976     IErMin=20 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-10 BMatP= 4.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04 0.116D-04-0.223D-04-0.252D-03 0.260D-03 0.197D-02
 Coeff-Com:  0.172D-02-0.583D-02-0.225D-02 0.563D-02 0.745D-02-0.481D-03
 Coeff-Com: -0.401D-01-0.856D-01 0.954D-01 0.191D+00-0.205D+00-0.236D+00
 Coeff-Com:  0.153D+00 0.112D+01
 Coeff:     -0.105D-04 0.116D-04-0.223D-04-0.252D-03 0.260D-03 0.197D-02
 Coeff:      0.172D-02-0.583D-02-0.225D-02 0.563D-02 0.745D-02-0.481D-03
 Coeff:     -0.401D-01-0.856D-01 0.954D-01 0.191D+00-0.205D+00-0.236D+00
 Coeff:      0.153D+00 0.112D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=5.98D-07 MaxDP=9.95D-05 DE=-1.11D-09 OVMax= 1.28D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.05D-07    CP:  1.00D+00  1.33D+00
 E= -2900.40248811028     Delta-E=       -0.000000000522 Rises=F Damp=F
 DIIS: error= 2.05D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40248811028     IErMin=20 ErrMin= 2.05D-07
 ErrMax= 2.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.33D-11 BMatP= 1.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.837D-05 0.220D-04-0.755D-05-0.176D-03-0.337D-03 0.215D-03
 Coeff-Com:  0.157D-02-0.635D-03-0.194D-02-0.651D-03 0.809D-02 0.108D-01
 Coeff-Com: -0.286D-01-0.383D-01 0.453D-01 0.924D-01-0.671D-01-0.300D+00
 Coeff-Com: -0.992D-03 0.128D+01
 Coeff:      0.837D-05 0.220D-04-0.755D-05-0.176D-03-0.337D-03 0.215D-03
 Coeff:      0.157D-02-0.635D-03-0.194D-02-0.651D-03 0.809D-02 0.108D-01
 Coeff:     -0.286D-01-0.383D-01 0.453D-01 0.924D-01-0.671D-01-0.300D+00
 Coeff:     -0.992D-03 0.128D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=3.50D-07 MaxDP=6.58D-05 DE=-5.22D-10 OVMax= 8.22D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.62D-07    CP:  1.00D+00  1.45D+00  1.14D+00
 E= -2900.40248811022     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40248811028     IErMin=20 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-11 BMatP= 5.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-05-0.485D-05-0.515D-04-0.657D-04-0.389D-05 0.876D-04
 Coeff-Com:  0.168D-03-0.638D-04-0.557D-03-0.131D-03 0.553D-02 0.126D-01
 Coeff-Com: -0.155D-01-0.358D-01 0.458D-01 0.561D-01-0.579D-01-0.306D+00
 Coeff-Com:  0.798D-01 0.122D+01
 Coeff:     -0.220D-05-0.485D-05-0.515D-04-0.657D-04-0.389D-05 0.876D-04
 Coeff:      0.168D-03-0.638D-04-0.557D-03-0.131D-03 0.553D-02 0.126D-01
 Coeff:     -0.155D-01-0.358D-01 0.458D-01 0.561D-01-0.579D-01-0.306D+00
 Coeff:      0.798D-01 0.122D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=6.38D-05 DE= 5.55D-11 OVMax= 6.27D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.85D-08    CP:  1.00D+00  1.51D+00  8.53D-01  2.09D+00
 E= -2900.40248811040     Delta-E=       -0.000000000181 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40248811040     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-11 BMatP= 3.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-05 0.303D-04 0.103D-03 0.805D-04-0.515D-03-0.604D-04
 Coeff-Com:  0.810D-03 0.301D-03-0.300D-02-0.527D-02 0.109D-01 0.224D-01
 Coeff-Com: -0.212D-01-0.546D-01 0.388D-01 0.170D+00 0.123D-01-0.767D+00
 Coeff-Com: -0.197D-01 0.162D+01
 Coeff:     -0.357D-05 0.303D-04 0.103D-03 0.805D-04-0.515D-03-0.604D-04
 Coeff:      0.810D-03 0.301D-03-0.300D-02-0.527D-02 0.109D-01 0.224D-01
 Coeff:     -0.212D-01-0.546D-01 0.388D-01 0.170D+00 0.123D-01-0.767D+00
 Coeff:     -0.197D-01 0.162D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=3.71D-07 MaxDP=6.24D-05 DE=-1.81D-10 OVMax= 8.15D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  1.52D+00  7.18D-01  3.00D+00  1.95D+00
 E= -2900.40248811041     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40248811041     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-11 BMatP= 2.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03 0.232D-03 0.497D-04-0.864D-03 0.776D-04 0.857D-03
 Coeff-Com:  0.437D-03-0.199D-02-0.871D-02-0.724D-02 0.287D-01 0.256D-01
 Coeff-Com: -0.743D-01-0.350D-01 0.129D+00 0.308D+00-0.368D+00-0.128D+01
 Coeff-Com:  0.572D+00 0.171D+01
 Coeff:      0.104D-03 0.232D-03 0.497D-04-0.864D-03 0.776D-04 0.857D-03
 Coeff:      0.437D-03-0.199D-02-0.871D-02-0.724D-02 0.287D-01 0.256D-01
 Coeff:     -0.743D-01-0.350D-01 0.129D+00 0.308D+00-0.368D+00-0.128D+01
 Coeff:      0.572D+00 0.171D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=6.71D-07 MaxDP=1.02D-04 DE=-2.73D-12 OVMax= 1.20D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  1.00D+00  1.61D+00  5.03D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2900.40248811056     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 5.37D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40248811056     IErMin=20 ErrMin= 5.37D-08
 ErrMax= 5.37D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.71D-12 BMatP= 1.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-05 0.364D-04 0.265D-03-0.204D-03-0.441D-03 0.144D-05
 Coeff-Com:  0.229D-02 0.906D-03-0.128D-01-0.552D-02 0.277D-01 0.819D-02
 Coeff-Com: -0.408D-01-0.651D-01 0.125D+00 0.344D+00-0.516D+00-0.768D+00
 Coeff-Com:  0.664D+00 0.124D+01
 Coeff:     -0.378D-05 0.364D-04 0.265D-03-0.204D-03-0.441D-03 0.144D-05
 Coeff:      0.229D-02 0.906D-03-0.128D-01-0.552D-02 0.277D-01 0.819D-02
 Coeff:     -0.408D-01-0.651D-01 0.125D+00 0.344D+00-0.516D+00-0.768D+00
 Coeff:      0.664D+00 0.124D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.81D-07 MaxDP=8.14D-05 DE=-1.56D-10 OVMax= 8.64D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.00D+00  1.71D+00  3.89D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.15D+00
 E= -2900.40248811051     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 1.82D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40248811056     IErMin=20 ErrMin= 1.82D-08
 ErrMax= 1.82D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.78D-13 BMatP= 4.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-04-0.544D-05-0.507D-05-0.108D-06 0.971D-04 0.402D-03
 Coeff-Com:  0.804D-03-0.743D-03-0.438D-02 0.988D-04 0.122D-01 0.919D-03
 Coeff-Com: -0.302D-01-0.363D-01 0.943D-01 0.185D+00-0.154D+00-0.303D+00
 Coeff-Com:  0.106D+00 0.113D+01
 Coeff:     -0.203D-04-0.544D-05-0.507D-05-0.108D-06 0.971D-04 0.402D-03
 Coeff:      0.804D-03-0.743D-03-0.438D-02 0.988D-04 0.122D-01 0.919D-03
 Coeff:     -0.302D-01-0.363D-01 0.943D-01 0.185D+00-0.154D+00-0.303D+00
 Coeff:      0.106D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=2.08D-05 DE= 4.91D-11 OVMax= 2.34D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  1.00D+00  1.75D+00  4.10D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.40D+00  1.21D+00
 E= -2900.40248811049     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40248811056     IErMin=20 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-13 BMatP= 6.78D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.981D-04 0.447D-04 0.149D-03 0.695D-04-0.378D-03-0.338D-03
 Coeff-Com:  0.123D-02 0.835D-03-0.308D-02 0.187D-03 0.524D-02 0.267D-02
 Coeff-Com: -0.235D-01-0.226D-01 0.117D+00 0.562D-01-0.168D+00-0.135D+00
 Coeff-Com:  0.310D+00 0.859D+00
 Coeff:     -0.981D-04 0.447D-04 0.149D-03 0.695D-04-0.378D-03-0.338D-03
 Coeff:      0.123D-02 0.835D-03-0.308D-02 0.187D-03 0.524D-02 0.267D-02
 Coeff:     -0.235D-01-0.226D-01 0.117D+00 0.562D-01-0.168D+00-0.135D+00
 Coeff:      0.310D+00 0.859D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=3.85D-06 DE= 2.00D-11 OVMax= 4.79D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.35D-09    CP:  1.00D+00  1.76D+00  4.16D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00  1.24D+00  1.07D+00
 E= -2900.40248811041     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 1.29D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40248811056     IErMin=20 ErrMin= 1.29D-08
 ErrMax= 1.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-13 BMatP= 2.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-05 0.658D-05-0.960D-05-0.614D-04-0.289D-03-0.449D-03
 Coeff-Com:  0.163D-02 0.746D-03-0.397D-02-0.390D-03 0.877D-02 0.785D-02
 Coeff-Com: -0.312D-01-0.272D-01 0.594D-01 0.391D-01-0.705D-01-0.192D+00
 Coeff-Com:  0.241D+00 0.968D+00
 Coeff:      0.453D-05 0.658D-05-0.960D-05-0.614D-04-0.289D-03-0.449D-03
 Coeff:      0.163D-02 0.746D-03-0.397D-02-0.390D-03 0.877D-02 0.785D-02
 Coeff:     -0.312D-01-0.272D-01 0.594D-01 0.391D-01-0.705D-01-0.192D+00
 Coeff:      0.241D+00 0.968D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=1.85D-06 DE= 8.00D-11 OVMax= 2.62D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  4.42D-09    CP:  1.00D+00  1.76D+00  4.21D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.46D+00  1.28D+00  1.09D+00  1.55D+00
 E= -2900.40248811050     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2900.40248811056     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.21D-14 BMatP= 1.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.659D-05-0.378D-04-0.324D-04 0.138D-03 0.476D-03-0.162D-05
 Coeff-Com: -0.872D-03-0.406D-03 0.682D-03 0.252D-02 0.275D-02-0.113D-01
 Coeff-Com: -0.254D-01 0.235D-01 0.459D-01-0.121D-01-0.183D+00-0.116D+00
 Coeff-Com:  0.317D+00 0.957D+00
 Coeff:     -0.659D-05-0.378D-04-0.324D-04 0.138D-03 0.476D-03-0.162D-05
 Coeff:     -0.872D-03-0.406D-03 0.682D-03 0.252D-02 0.275D-02-0.113D-01
 Coeff:     -0.254D-01 0.235D-01 0.459D-01-0.121D-01-0.183D+00-0.116D+00
 Coeff:      0.317D+00 0.957D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=1.59D-06 DE=-8.82D-11 OVMax= 3.95D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  4.43D-09    CP:  1.00D+00  1.76D+00  4.11D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.47D+00  1.28D+00  1.22D+00  1.79D+00
                    CP:  1.70D+00
 E= -2900.40248811073     Delta-E=       -0.000000000227 Rises=F Damp=F
 DIIS: error= 9.24D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40248811073     IErMin=20 ErrMin= 9.24D-09
 ErrMax= 9.24D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.44D-14 BMatP= 8.21D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-04 0.719D-04 0.237D-03 0.105D-03-0.209D-02 0.395D-03
 Coeff-Com:  0.506D-02-0.127D-02-0.144D-01-0.391D-02 0.551D-01 0.130D-01
 Coeff-Com: -0.103D+00-0.280D-01 0.130D+00 0.216D+00-0.376D+00-0.118D+01
 Coeff-Com: -0.129D+00 0.241D+01
 Coeff:      0.261D-04 0.719D-04 0.237D-03 0.105D-03-0.209D-02 0.395D-03
 Coeff:      0.506D-02-0.127D-02-0.144D-01-0.391D-02 0.551D-01 0.130D-01
 Coeff:     -0.103D+00-0.280D-01 0.130D+00 0.216D+00-0.376D+00-0.118D+01
 Coeff:     -0.129D+00 0.241D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.76D-08 MaxDP=4.59D-06 DE=-2.27D-10 OVMax= 7.89D-07

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  4.63D-09    CP:  1.00D+00  1.77D+00  3.83D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.53D+00  1.32D+00  1.34D+00  2.27D+00
                    CP:  3.00D+00  2.82D+00
 E= -2900.40248811053     Delta-E=        0.000000000203 Rises=F Damp=F
 DIIS: error= 4.46D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40248811073     IErMin=20 ErrMin= 4.46D-09
 ErrMax= 4.46D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-14 BMatP= 5.44D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.10D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.15D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.33D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.35D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.39D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.422D-03-0.296D-03-0.236D-02 0.509D-03 0.101D-01 0.556D-02
 Coeff-Com: -0.223D-01-0.207D-01 0.331D-01 0.125D+00-0.619D-01-0.585D+00
 Coeff-Com: -0.432D+00 0.950D+00 0.100D+01
 Coeff:      0.422D-03-0.296D-03-0.236D-02 0.509D-03 0.101D-01 0.556D-02
 Coeff:     -0.223D-01-0.207D-01 0.331D-01 0.125D+00-0.619D-01-0.585D+00
 Coeff:     -0.432D+00 0.950D+00 0.100D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=2.44D-06 DE= 2.03D-10 OVMax= 4.99D-07

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  5.75D-09    CP:  1.00D+00  1.77D+00  3.71D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.56D+00  1.35D+00  1.37D+00  2.64D+00
                    CP:  3.00D+00  3.00D+00  1.92D+00
 E= -2900.40248811047     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 2.03D-09 at cycle  34 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2900.40248811073     IErMin=16 ErrMin= 2.03D-09
 ErrMax= 2.03D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-14 BMatP= 2.17D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.16D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.234D-03 0.670D-04-0.197D-02-0.642D-03 0.103D-01 0.227D-02
 Coeff-Com: -0.159D-01-0.975D-02 0.387D-01 0.770D-01-0.243D-02-0.234D+00
 Coeff-Com: -0.269D+00 0.578D+00 0.828D+00
 Coeff:      0.234D-03 0.670D-04-0.197D-02-0.642D-03 0.103D-01 0.227D-02
 Coeff:     -0.159D-01-0.975D-02 0.387D-01 0.770D-01-0.243D-02-0.234D+00
 Coeff:     -0.269D+00 0.578D+00 0.828D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=8.76D-09 MaxDP=1.45D-06 DE= 5.46D-11 OVMax= 2.39D-07

 Cycle  35  Pass 1  IDiag  1:
 RMSU=  1.60D-09    CP:  1.00D+00  1.77D+00  3.63D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.58D+00  1.37D+00  1.43D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  2.42D+00  1.55D+00
 E= -2900.40248811048     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 1.50D-09 at cycle  35 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2900.40248811073     IErMin=16 ErrMin= 1.50D-09
 ErrMax= 1.50D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-15 BMatP= 1.01D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.31D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.589D-03-0.626D-03-0.304D-02 0.157D-02 0.786D-02 0.129D-02
 Coeff-Com: -0.145D-01-0.247D-01 0.428D-01 0.178D+00 0.623D-01-0.430D+00
 Coeff-Com:  0.288D-01 0.274D+00 0.875D+00
 Coeff:      0.589D-03-0.626D-03-0.304D-02 0.157D-02 0.786D-02 0.129D-02
 Coeff:     -0.145D-01-0.247D-01 0.428D-01 0.178D+00 0.623D-01-0.430D+00
 Coeff:      0.288D-01 0.274D+00 0.875D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.88D-09 MaxDP=3.07D-07 DE=-1.18D-11 OVMax= 6.06D-08

 Error on total polarization charges =  0.01431
 SCF Done:  E(UBHandHLYP) =  -2900.40248811     A.U. after   35 cycles
            NFock= 35  Conv=0.19D-08     -V/T= 2.0034
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890688794790D+03 PE=-1.077491214396D+04 EE= 3.029562441816D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 22:09:37 2021, MaxMem=  4294967296 cpu:      7373.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.14724829D+03


 **** Warning!!: The largest beta MO coefficient is  0.14748522D+03

 Leave Link  801 at Wed May 26 22:09:38 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 22:09:38 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 22:09:38 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 22:16:56 2021, MaxMem=  4294967296 cpu:      6965.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.22D+02 2.15D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 4.28D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.62D-01 1.17D-01.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.54D-03 3.77D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.52D-05 5.46D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 3.26D-07 3.06D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 3.21D-09 3.21D-06.
     35 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-11 2.66D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 2.01D-13 1.63D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.39D-15 2.76D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 3.14D-15 3.48D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   752 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.87 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 22:49:35 2021, MaxMem=  4294967296 cpu:     31322.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Wed May 26 22:49:48 2021, MaxMem=  4294967296 cpu:       197.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 22:49:48 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 22:55:07 2021, MaxMem=  4294967296 cpu:      5094.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.05381748D+00-6.31578216D+00 3.54918663D+00
 Polarizability= 1.86852507D+02 9.33115172D+00 1.79804212D+02
                 5.56196708D+00 3.93217402D-03 1.57949378D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.004042211    0.001980129    0.003330659
      2        6          -0.000466817   -0.000293215   -0.000802951
      3        6           0.000106613    0.000286005    0.000194207
      4        1           0.000079211   -0.000027169    0.000057333
      5        1           0.000348735    0.000261072   -0.000113155
      6        1          -0.000062033    0.000151722    0.000034230
      7        7           0.000509287   -0.000998498    0.000216643
      8        1          -0.000579758    0.000377241    0.000279713
      9        1           0.000044057    0.000606544   -0.000091980
     10        1          -0.000189174   -0.000237037    0.000120694
     11        8          -0.001219569    0.000415696   -0.000936864
     12        1           0.000188307   -0.000293700    0.000177242
     13        8          -0.001007678   -0.000988390   -0.001196042
     14       29          -0.000871238    0.000669936   -0.000555072
     15       17           0.000074954   -0.000026504   -0.000076404
     16        6          -0.000465633   -0.000213325    0.000234537
     17        6          -0.000052073    0.000214495    0.000062774
     18        6           0.000221894    0.000115229   -0.000006769
     19        1          -0.000202716   -0.000220803    0.000018612
     20        1           0.000149995   -0.000008087   -0.000026762
     21        1           0.000023747   -0.000050341   -0.000001304
     22        7           0.000016640   -0.000245607    0.000363163
     23        1           0.000224016    0.000199196   -0.000030161
     24        1          -0.000287110   -0.000706017   -0.000066174
     25        1          -0.000308715   -0.000107866   -0.000229200
     26        8           0.000232052    0.000197096    0.000032762
     27        1           0.000003896   -0.000010726   -0.000059523
     28        8           0.000308956    0.000173454   -0.000134566
     29        8          -0.000530374   -0.002814978   -0.002258055
     30        8           0.000066512    0.000139514    0.000208582
     31        1          -0.001206083    0.001468329    0.000919451
     32        1          -0.000000168    0.000092191   -0.000119610
     33        1           0.000130818    0.000006627    0.000065867
     34        1           0.000677239   -0.000112220    0.000388124
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004042211 RMS     0.000785736
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 22:55:07 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.009340215 RMS     0.000868448
 Search for a local minimum.
 Step number  15 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .86845D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.39D-03 DEPred=-3.29D-04 R=-4.23D+00
 Trust test=-4.23D+00 RLast= 2.29D+00 DXMaxT set to 1.78D-01
 ITU= -1  1  0  0  0  0  0 -1  0 -1  1  0  0  1  0
     Eigenvalues ---   -0.03341   0.00000   0.00093   0.00104   0.00191
     Eigenvalues ---    0.00194   0.00214   0.00245   0.00257   0.00320
     Eigenvalues ---    0.00330   0.00407   0.00510   0.00684   0.00760
     Eigenvalues ---    0.00950   0.01013   0.01138   0.01354   0.01373
     Eigenvalues ---    0.01582   0.01837   0.01970   0.02297   0.02523
     Eigenvalues ---    0.02681   0.03036   0.03070   0.03277   0.03606
     Eigenvalues ---    0.03858   0.03956   0.04041   0.04271   0.04525
     Eigenvalues ---    0.04711   0.04803   0.04825   0.04918   0.05042
     Eigenvalues ---    0.05083   0.05382   0.05790   0.06011   0.06282
     Eigenvalues ---    0.06727   0.06770   0.07527   0.08835   0.10135
     Eigenvalues ---    0.10745   0.12896   0.13358   0.13406   0.14298
     Eigenvalues ---    0.15569   0.15983   0.16019   0.16051   0.17158
     Eigenvalues ---    0.17454   0.18134   0.19908   0.20562   0.24219
     Eigenvalues ---    0.24811   0.25931   0.30114   0.30296   0.30814
     Eigenvalues ---    0.33646   0.34156   0.35696   0.35877   0.36047
     Eigenvalues ---    0.36092   0.36292   0.36335   0.36679   0.36962
     Eigenvalues ---    0.37301   0.42651   0.47506   0.47734   0.47981
     Eigenvalues ---    0.48751   0.51033   0.55235   0.56031   0.56238
     Eigenvalues ---    0.56913   0.57051   0.57706   0.59883   0.80195
     Eigenvalues ---    0.90795
 Eigenvalue     1 is  -3.34D-02 should be greater than     0.000000 Eigenvector:
                          A33       A65       D77       D53       D54
   1                   -0.86096  -0.41729   0.12294  -0.09954  -0.07273
                          D55       D41       A63       D42       D71
   1                   -0.06986  -0.06507  -0.06506  -0.06375  -0.06190
 Eigenvalue     2 is  -4.84D-06 should be greater than     0.000000 Eigenvector:
                          D76       D70       D75       D73       D69
   1                    0.32524   0.32391   0.32352   0.32234   0.32219
                          D72       D67       D66       A58       A59
   1                    0.32062   0.31810   0.31638  -0.26269   0.24049
 Use linear search instead of GDIIS.
 Linear search step of   0.241 exceeds DXMaxT=   0.178 but not scaled.
 RFO step:  Lambda=-3.37568230D-02 EMin=-3.34088422D-02
 I=     1 Eig=   -3.34D-02 Dot1=  1.53D-03
 I=     1 Stepn=  4.46D-01 RXN=   4.46D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.53D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.46D-01 in eigenvector direction(s).  Step.Grad= -7.51D-05.
 Quintic linear search produced a step of -0.67142.
 Maximum step size (   0.178) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.21313282 RMS(Int)=  0.07474816
 Iteration  2 RMS(Cart)=  0.17430322 RMS(Int)=  0.03849086
 Iteration  3 RMS(Cart)=  0.09099666 RMS(Int)=  0.00723618
 Iteration  4 RMS(Cart)=  0.00852389 RMS(Int)=  0.00139742
 Iteration  5 RMS(Cart)=  0.00013097 RMS(Int)=  0.00139494
 Iteration  6 RMS(Cart)=  0.00000021 RMS(Int)=  0.00139494
 ITry= 1 IFail=0 DXMaxC= 3.02D+00 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19837226 RMS(Int)=  0.06838263
 Iteration  2 RMS(Cart)=  0.10452957 RMS(Int)=  0.03102476
 Iteration  3 RMS(Cart)=  0.07964397 RMS(Int)=  0.00434167
 Iteration  4 RMS(Cart)=  0.00599244 RMS(Int)=  0.00066196
 Iteration  5 RMS(Cart)=  0.00003514 RMS(Int)=  0.00066126
 Iteration  6 RMS(Cart)=  0.00000003 RMS(Int)=  0.00066126
 ITry= 2 IFail=0 DXMaxC= 2.18D+00 DCOld= 3.02D+00 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86383   0.00037  -0.00335   0.00084  -0.00312   2.86071
    R2        2.45744   0.00117   0.00138  -0.00567  -0.00146   2.45598
    R3        2.31061  -0.00358  -0.00213   0.00585   0.00034   2.31095
    R4        2.87999  -0.00070   0.00012   0.00012   0.00018   2.88017
    R5        2.77124   0.00014   0.00088   0.00085   0.00156   2.77280
    R6        2.05878  -0.00061  -0.00080   0.00014  -0.00073   2.05805
    R7        2.04887   0.00005  -0.00005  -0.00006  -0.00008   2.04880
    R8        2.05240  -0.00006  -0.00097  -0.00041  -0.00118   2.05123
    R9        2.05154   0.00011  -0.00016  -0.00027  -0.00030   2.05125
   R10        1.90792  -0.00053  -0.00086   0.00022  -0.00076   1.90716
   R11        1.91302   0.00021  -0.00015   0.00021  -0.00006   1.91296
   R12        3.91531  -0.00071  -0.00357  -0.00765  -0.00671   3.90860
   R13        4.55720   0.00003  -0.01855  -0.00113  -0.01937   4.53783
   R14        1.81355  -0.00002   0.00031   0.00068   0.00065   1.81420
   R15        3.88934  -0.00100  -0.00996   0.02564   0.00260   3.89194
   R16        4.34743  -0.00191  -0.00076  -0.02217  -0.01184   4.33559
   R17        3.87121   0.00033   0.00251  -0.00379   0.00061   3.87182
   R18        4.51941   0.00005   0.02621  -0.00343   0.02458   4.54400
   R19        4.59977  -0.00066  -0.06358  -0.00419  -0.06567   4.53410
   R20        2.86158  -0.00008  -0.00052   0.00046  -0.00028   2.86129
   R21        2.48333   0.00012   0.00014  -0.00045  -0.00009   2.48324
   R22        2.28646  -0.00019   0.00012   0.00024   0.00024   2.28670
   R23        2.87628   0.00022   0.00061  -0.00011   0.00056   2.87684
   R24        2.78388   0.00025  -0.00074   0.00017  -0.00065   2.78323
   R25        2.05476   0.00029   0.00013   0.00010   0.00018   2.05494
   R26        2.05269   0.00028   0.00046  -0.00019   0.00036   2.05306
   R27        2.05013   0.00003   0.00006  -0.00003   0.00004   2.05018
   R28        2.04687   0.00002   0.00005  -0.00005   0.00002   2.04690
   R29        1.90985   0.00072   0.00067  -0.00001   0.00066   1.91052
   R30        1.90937  -0.00035  -0.00037  -0.00002  -0.00038   1.90898
   R31        1.81869   0.00005   0.00001   0.00005   0.00003   1.81872
   R32        1.81068  -0.00089  -0.00143   0.00871   0.00292   1.81360
   R33        1.81313   0.00108   0.00133   0.00016   0.00141   1.81454
   R34        1.80838   0.00006  -0.00003   0.00058   0.00026   1.80864
   R35        1.80801   0.00010   0.00013  -0.00002   0.00012   1.80812
    A1        2.10926  -0.00147  -0.00807   0.00464  -0.00601   2.10325
    A2        2.10545   0.00084   0.00836  -0.00302   0.00737   2.11282
    A3        2.06809   0.00063  -0.00042  -0.00161  -0.00150   2.06659
    A4        2.00129  -0.00016  -0.00795  -0.00232  -0.00954   1.99175
    A5        1.85500  -0.00006   0.00998   0.00314   0.01243   1.86743
    A6        1.83360  -0.00009  -0.00054   0.00095  -0.00010   1.83349
    A7        1.98248   0.00012  -0.00650  -0.00309  -0.00862   1.97386
    A8        1.91261  -0.00002  -0.00137   0.00037  -0.00101   1.91160
    A9        1.86859   0.00022   0.00787   0.00152   0.00870   1.87729
   A10        1.90077   0.00002  -0.00044  -0.00224  -0.00156   1.89922
   A11        1.95778  -0.00061   0.00156   0.00095   0.00204   1.95982
   A12        1.94475   0.00005  -0.00257  -0.00016  -0.00264   1.94211
   A13        1.86140   0.00027   0.00281   0.00040   0.00301   1.86441
   A14        1.89502   0.00006   0.00201   0.00034   0.00218   1.89719
   A15        1.90133   0.00023  -0.00309   0.00070  -0.00274   1.89859
   A16        1.90493   0.00072   0.00034   0.00168   0.00102   1.90595
   A17        1.92555   0.00011  -0.00489  -0.00293  -0.00678   1.91878
   A18        1.93028  -0.00112   0.01876   0.00240   0.02078   1.95106
   A19        1.86352  -0.00022   0.00260  -0.00086   0.00191   1.86544
   A20        2.01107   0.00023  -0.01040  -0.00277  -0.01205   1.99902
   A21        1.82528   0.00028  -0.00754   0.00216  -0.00622   1.81906
   A22        1.92812  -0.00028   0.00936  -0.00262   0.00927   1.93739
   A23        1.99071  -0.00072  -0.00142   0.00346   0.00032   1.99102
   A24        2.01116  -0.00027   0.00650  -0.00474   0.00463   2.01579
   A25        1.36211   0.00057   0.01021  -0.00172   0.00992   1.37203
   A26        1.70322  -0.00010  -0.01422   0.00951  -0.00978   1.69345
   A27        1.42251   0.00004  -0.00645   0.00067  -0.00578   1.41674
   A28        1.62934  -0.00210  -0.00171  -0.02729  -0.01567   1.61367
   A29        1.54776   0.00002   0.01025  -0.00949   0.00527   1.55303
   A30        1.58973   0.00167   0.00911   0.01929   0.01864   1.60837
   A31        1.69927  -0.00041  -0.01710  -0.00267  -0.01886   1.68041
   A32        1.71012  -0.00023  -0.00675  -0.00118  -0.00681   1.70332
   A33        1.85202  -0.00934  -0.05063  -0.38395  -0.24245   1.60956
   A34        1.97606  -0.00033  -0.00055   0.00021  -0.00044   1.97562
   A35        2.15979   0.00034  -0.00017  -0.00024  -0.00029   2.15949
   A36        2.14665  -0.00002   0.00068   0.00004   0.00070   2.14735
   A37        1.98136  -0.00005   0.00070  -0.00039   0.00051   1.98187
   A38        1.90546   0.00022  -0.00398  -0.00052  -0.00424   1.90122
   A39        1.82412  -0.00015   0.00153   0.00039   0.00173   1.82585
   A40        1.97007  -0.00004   0.00098  -0.00007   0.00095   1.97102
   A41        1.90929   0.00002   0.00054   0.00008   0.00058   1.90987
   A42        1.86430   0.00000   0.00028   0.00060   0.00058   1.86488
   A43        1.94020  -0.00006   0.00057  -0.00044   0.00035   1.94055
   A44        1.90831   0.00010   0.00012   0.00015   0.00020   1.90850
   A45        1.93007   0.00005   0.00005   0.00018   0.00014   1.93021
   A46        1.89650   0.00000  -0.00068  -0.00001  -0.00068   1.89582
   A47        1.89412   0.00001   0.00034   0.00001   0.00034   1.89446
   A48        1.89375  -0.00010  -0.00044   0.00012  -0.00038   1.89337
   A49        1.99744   0.00017  -0.00883  -0.00165  -0.00964   1.98779
   A50        1.93810  -0.00015  -0.00079   0.00006  -0.00076   1.93733
   A51        1.87283  -0.00005   0.01035   0.00079   0.01073   1.88356
   A52        1.91239   0.00013  -0.00158  -0.00022  -0.00166   1.91073
   A53        1.89170  -0.00020   0.00067   0.00142   0.00140   1.89310
   A54        1.84404   0.00008   0.00121  -0.00021   0.00107   1.84511
   A55        1.91713   0.00006   0.00046   0.00025   0.00058   1.91771
   A56        1.78959   0.00340   0.00278  -0.02588  -0.01016   1.77944
   A57        1.10684  -0.00004  -0.00487  -0.00033  -0.00474   1.10211
   A58        2.32815  -0.00022   0.02089  -0.00489   0.01855   2.34671
   A59        2.00043   0.00022  -0.01446   0.00499  -0.01224   1.98818
   A60        1.98617  -0.00011  -0.00633  -0.00045  -0.00702   1.97915
   A61        2.11111   0.00001   0.00604  -0.00124   0.00570   2.11680
   A62        1.84652   0.00006  -0.00092   0.00054  -0.00057   1.84595
   A63        2.99145  -0.00153   0.00850  -0.02902  -0.00575   2.98570
   A64        3.06534   0.00047  -0.00401   0.00779   0.00014   3.06548
   A65        2.62378  -0.00094   0.08101  -0.18609  -0.01204   2.61174
   A66        3.12226  -0.00033  -0.02505  -0.00010  -0.02529   3.09697
   A67        3.01171   0.00029  -0.00477   0.01208   0.00110   3.01281
   A68        3.26595  -0.00032  -0.12978   0.01826  -0.12065   3.14530
    D1       -0.66410   0.00013  -0.07075  -0.00028  -0.07087  -0.73498
    D2       -2.86952   0.00013  -0.06447   0.00292  -0.06264  -2.93217
    D3        1.43666  -0.00005  -0.07736  -0.00051  -0.07768   1.35898
    D4        2.50792   0.00021  -0.06596  -0.00029  -0.06593   2.44199
    D5        0.30250   0.00021  -0.05969   0.00290  -0.05770   0.24480
    D6       -1.67450   0.00003  -0.07257  -0.00053  -0.07274  -1.74724
    D7        0.04851   0.00007  -0.00880   0.00020  -0.00862   0.03989
    D8       -3.12288  -0.00001  -0.01329   0.00020  -0.01327  -3.13615
    D9        0.09103  -0.00004  -0.01593   0.00043  -0.01562   0.07541
   D10       -3.02084   0.00008  -0.01109   0.00030  -0.01069  -3.03153
   D11       -3.09921  -0.00005  -0.00480  -0.00042  -0.00521  -3.10442
   D12        1.12771  -0.00003  -0.00893  -0.00006  -0.00917   1.11854
   D13       -1.00926   0.00007  -0.00418  -0.00154  -0.00515  -1.01441
   D14       -0.96131  -0.00016  -0.00289  -0.00055  -0.00298  -0.96429
   D15       -3.01758  -0.00014  -0.00702  -0.00018  -0.00693  -3.02451
   D16        1.12863  -0.00004  -0.00227  -0.00167  -0.00292   1.12572
   D17        1.12751   0.00018   0.00189  -0.00039   0.00172   1.12923
   D18       -0.92876   0.00019  -0.00225  -0.00003  -0.00224  -0.93100
   D19       -3.06573   0.00030   0.00251  -0.00151   0.00178  -3.06395
   D20       -2.76041   0.00019   0.10179  -0.00807   0.09721  -2.66320
   D21        1.48036  -0.00004   0.10127  -0.00633   0.09820   1.57856
   D22       -0.53051   0.00021   0.10241  -0.00864   0.09767  -0.43284
   D23        1.30605   0.00035   0.10900  -0.00532   0.10607   1.41211
   D24       -0.73637   0.00013   0.10847  -0.00359   0.10706  -0.62931
   D25       -2.74724   0.00038   0.10962  -0.00590   0.10652  -2.64072
   D26       -0.80763   0.00015   0.10934  -0.00492   0.10669  -0.70093
   D27       -2.85005  -0.00007   0.10881  -0.00318   0.10769  -2.74236
   D28        1.42226   0.00018   0.10996  -0.00550   0.10715   1.52942
   D29       -2.05003   0.00102   0.06892   0.00067   0.06774  -1.98229
   D30        2.16523   0.00022   0.06967   0.00075   0.06909   2.23432
   D31        0.02598  -0.00008   0.08428   0.00326   0.08528   0.11126
   D32        0.46937  -0.00012  -0.08973   0.00553  -0.08641   0.38296
   D33       -2.54233  -0.00041  -0.08497  -0.00655  -0.08751  -2.62984
   D34        2.04800  -0.00020  -0.07943  -0.00416  -0.08129   1.96670
   D35        2.63979   0.00011  -0.08193   0.00764  -0.07729   2.56250
   D36       -0.37192  -0.00018  -0.07717  -0.00444  -0.07839  -0.45031
   D37       -2.06478   0.00004  -0.07163  -0.00205  -0.07217  -2.13695
   D38       -1.60343   0.00015  -0.08898   0.00655  -0.08525  -1.68868
   D39        1.66804  -0.00014  -0.08421  -0.00554  -0.08635   1.58169
   D40       -0.02481   0.00008  -0.07867  -0.00314  -0.08013  -0.10495
   D41        1.05334  -0.00074  -0.58037  -0.02902  -0.59816   0.45518
   D42       -3.05975  -0.00055  -0.56557  -0.02843  -0.58301   2.64043
   D43       -0.98420  -0.00015  -0.57819  -0.02177  -0.59290  -1.57710
   D44       -0.02435   0.00008  -0.07864  -0.00301  -0.07960  -0.10395
   D45        1.69489  -0.00003  -0.10021  -0.00216  -0.10092   1.59396
   D46       -2.01043   0.00016  -0.08942   0.00023  -0.08917  -2.09960
   D47       -0.31633  -0.00015   0.06025  -0.00327   0.05830  -0.25804
   D48        2.84459   0.00018   0.08530  -0.00317   0.08358   2.92818
   D49       -1.74043  -0.00019   0.06876  -0.00595   0.06518  -1.67525
   D50        1.55710   0.00033   0.11951  -0.00240   0.11818   1.67528
   D51       -0.56832  -0.00004   0.13083  -0.00549   0.12804  -0.44027
   D52       -2.60679   0.00003   0.12566  -0.00307   0.12379  -2.48300
   D53        0.60475  -0.00081  -0.50058  -0.04439  -0.51922   0.08552
   D54       -2.66414  -0.00052  -0.50334  -0.03244  -0.51636   3.10269
   D55       -0.95035  -0.00054  -0.50975  -0.03115  -0.52175  -1.47210
   D56        1.89686   0.00044   0.06465  -0.00233   0.06349   1.96036
   D57       -0.27943   0.00025   0.07419  -0.00078   0.07379  -0.20563
   D58       -2.28668   0.00026   0.06720  -0.00101   0.06676  -2.21992
   D59       -1.24450   0.00027   0.03941  -0.00056   0.03896  -1.20553
   D60        2.86240   0.00007   0.04895   0.00098   0.04926   2.91166
   D61        0.85514   0.00008   0.04197   0.00075   0.04223   0.89737
   D62       -2.94773   0.00045   0.05570  -0.00060   0.05570  -2.89204
   D63        1.15916   0.00025   0.06524   0.00095   0.06600   1.22516
   D64       -0.84809   0.00027   0.05826   0.00072   0.05896  -0.78913
   D65        0.01127  -0.00003   0.03617   0.00143   0.03673   0.04800
   D66       -2.22689   0.00019   0.01141   0.00688   0.01443  -2.21247
   D67        1.82751   0.00021   0.01366   0.00782   0.01723   1.84474
   D68        1.37450   0.00054   0.04481   0.00109   0.04590   1.42040
   D69       -0.86367   0.00076   0.02005   0.00655   0.02360  -0.84007
   D70       -3.09245   0.00078   0.02231   0.00749   0.02640  -3.06605
   D71        3.00135  -0.00157   0.04443  -0.02760   0.03102   3.03237
   D72        0.76319  -0.00135   0.01967  -0.02215   0.00872   0.77191
   D73       -1.46559  -0.00133   0.02193  -0.02121   0.01152  -1.45407
   D74       -1.67364   0.00003   0.05047  -0.00850   0.04644  -1.62719
   D75        2.37139   0.00026   0.02571  -0.00305   0.02414   2.39553
   D76        0.14260   0.00028   0.02797  -0.00211   0.02694   0.16955
   D77       -0.56909   0.00068   0.47508   0.05483   0.50249  -0.06659
   D78       -0.69257  -0.00009  -0.02077   0.00028  -0.02063  -0.71320
   D79       -2.90721  -0.00016  -0.01941   0.00108  -0.01887  -2.92607
   D80        1.38665  -0.00019  -0.01874   0.00042  -0.01853   1.36811
   D81        2.48795   0.00019  -0.01961  -0.00003  -0.01962   2.46833
   D82        0.27332   0.00012  -0.01825   0.00077  -0.01786   0.25546
   D83       -1.71601   0.00009  -0.01758   0.00011  -0.01753  -1.73354
   D84       -3.07925   0.00012   0.00072  -0.00015   0.00064  -3.07861
   D85        0.02374  -0.00014  -0.00046   0.00015  -0.00038   0.02336
   D86       -1.05845  -0.00018  -0.00979   0.00024  -0.00966  -1.06812
   D87        3.13090  -0.00021  -0.00938   0.00043  -0.00916   3.12174
   D88        1.04677  -0.00017  -0.00895   0.00008  -0.00891   1.03786
   D89        1.12187   0.00004  -0.01383  -0.00083  -0.01424   1.10762
   D90       -0.97196   0.00001  -0.01342  -0.00065  -0.01374  -0.98570
   D91       -3.05609   0.00005  -0.01299  -0.00100  -0.01349  -3.06958
   D92       -3.08823   0.00002  -0.01249  -0.00006  -0.01252  -3.10074
   D93        1.10113   0.00000  -0.01208   0.00013  -0.01201   1.08912
   D94       -0.98300   0.00003  -0.01165  -0.00022  -0.01176  -0.99476
   D95       -0.58238   0.00006  -0.01856   0.00020  -0.01846  -0.60084
   D96        1.60746   0.00011  -0.02746  -0.00116  -0.02804   1.57942
   D97       -2.67150   0.00015  -0.02650  -0.00076  -0.02689  -2.69838
   D98       -2.80342  -0.00001  -0.01708   0.00117  -0.01649  -2.81990
   D99       -0.61358   0.00004  -0.02598  -0.00019  -0.02607  -0.63965
   D100       1.39065   0.00008  -0.02502   0.00022  -0.02492   1.36574
   D101       1.38070   0.00000  -0.01852   0.00070  -0.01816   1.36254
   D102      -2.71265   0.00004  -0.02742  -0.00066  -0.02774  -2.74039
   D103      -0.70842   0.00009  -0.02646  -0.00025  -0.02659  -0.73501
         Item               Value     Threshold  Converged?
 Maximum Force            0.009340     0.000450     NO 
 RMS     Force            0.000868     0.000300     NO 
 Maximum Displacement     2.184676     0.001800     NO 
 RMS     Displacement     0.318264     0.001200     NO 
 Predicted change in Energy=-7.462393D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 22:55:07 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.158697    0.748380   -0.954555
      2          6           0       -2.189064   -0.761872   -1.053914
      3          6           0       -3.585118   -1.364804   -0.951659
      4          1           0       -3.503526   -2.445041   -0.994896
      5          1           0       -4.224514   -1.064818   -1.775922
      6          1           0       -4.065779   -1.089161   -0.018258
      7          7           0       -1.263788   -1.277195   -0.038392
      8          1           0       -1.764846   -0.989618   -2.030772
      9          1           0       -0.907928   -2.172963   -0.337562
     10          1           0       -1.757678   -1.432712    0.831449
     11          8           0       -3.048076    1.468143   -1.571027
     12          1           0       -3.710302    0.955267   -2.040153
     13          8           0       -1.280172    1.321719   -0.326090
     14         29           0        0.193990    0.107999    0.445511
     15         17           0        1.540028    1.896326    0.949359
     16          6           0        2.294253   -0.968766   -1.390180
     17          6           0        2.801249   -1.242576    0.010025
     18          6           0        3.643980   -2.505992    0.115640
     19          1           0        3.069781   -3.385336   -0.162537
     20          1           0        3.986572   -2.625128    1.138117
     21          1           0        4.510234   -2.441327   -0.531414
     22          7           0        1.660404   -1.234222    0.941478
     23          1           0        3.413732   -0.377810    0.254031
     24          1           0        1.283862   -2.169052    1.021684
     25          1           0        2.000898   -0.996414    1.862346
     26          8           0        3.190038   -1.208877   -2.321150
     27          1           0        2.838605   -0.966460   -3.183699
     28          8           0        1.192213   -0.531514   -1.632234
     29          8           0       -1.007130    3.648839   -0.097279
     30          8           0       -0.990253    0.072360    2.537950
     31          1           0       -1.331305    2.763818   -0.278124
     32          1           0       -1.260120    0.940636    2.836761
     33          1           0       -0.627062   -0.365975    3.307011
     34          1           0       -0.143089    3.470572    0.281749
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513821   0.000000
     3  C    2.549556   1.524123   0.000000
     4  H    3.465275   2.136435   1.084176   0.000000
     5  H    2.868786   2.180855   1.085463   1.742080   0.000000
     6  H    2.808946   2.168355   1.085473   1.763054   1.764985
     7  N    2.396492   1.467304   2.496058   2.700962   3.439479
     8  H    2.081826   1.089073   2.149102   2.492850   2.473979
     9  H    3.237182   2.036086   2.863141   2.691327   3.781086
    10  H    2.847419   2.047124   2.554138   2.721825   3.608187
    11  O    1.299651   2.445050   2.949173   3.981503   2.800335
    12  H    1.904942   2.497078   2.565779   3.563343   2.101184
    13  O    1.222903   2.386873   3.594651   4.424826   4.057921
    14  Cu   2.811656   2.946845   4.289858   4.718517   5.082661
    15  Cl   4.315464   4.998524   6.365215   6.932895   7.030326
    16  C    4.792402   4.500668   5.908988   5.995822   6.530877
    17  C    5.430965   5.125062   6.459524   6.496613   7.251383
    18  C    6.738495   6.199533   7.396031   7.233522   8.219987
    19  H    6.712070   5.944120   6.999496   6.692185   7.822695
    20  H    7.316021   6.812871   7.955254   7.789977   8.851448
    21  H    7.404588   6.926339   8.177422   8.027153   8.929693
    22  N    4.702253   4.361549   5.578218   5.646397   6.484229
    23  H    5.812138   5.766242   7.170198   7.326781   7.933190
    24  H    4.926271   4.283629   5.314871   5.202101   6.275997
    25  H    5.318033   5.110320   6.265613   6.368755   7.210925
    26  O    5.857252   5.544406   6.913939   6.934757   7.435968
    27  H    5.734351   5.464000   6.812114   6.870203   7.202719
    28  O    3.650476   3.438103   4.896983   5.110553   5.444813
    29  O    3.236308   4.665457   5.701982   6.646283   5.948778
    30  O    3.744310   3.877445   4.579971   5.013467   5.510274
    31  H    2.281255   3.710538   4.751720   5.688982   5.027177
    32  H    3.901087   4.347278   5.007274   5.583661   5.838349
    33  H    4.663544   4.649113   5.280532   5.577003   6.266279
    34  H    3.605752   4.887083   6.062154   6.922198   6.439083
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.808366   0.000000
     8  H    3.058499   2.074449   0.000000
     9  H    3.353894   1.009227   2.236420   0.000000
    10  H    2.483418   1.012293   2.896325   1.623771   0.000000
    11  O    3.160161   3.615181   2.810451   4.399923   3.981455
    12  H    2.897259   3.869931   2.750903   4.531880   4.214414
    13  O    3.696852   2.614840   2.912581   3.514470   3.025690
    14  Cu   4.449034   2.068341   3.342720   2.651455   2.516296
    15  Cl   6.424523   4.348364   5.303966   4.920139   4.687351
    16  C    6.507432   3.818653   4.109389   3.579394   4.644246
    17  C    6.868800   4.065472   5.007801   3.839848   4.636238
    18  C    7.840008   5.061605   6.013474   4.586520   5.553577
    19  H    7.497297   4.820735   5.709938   4.162049   5.301425
    20  H    8.278693   5.546835   6.767242   5.132077   5.874718
    21  H    8.697109   5.910804   6.613030   5.428267   6.493183
    22  N    5.807866   3.084297   4.541634   3.018859   3.425607
    23  H    7.518195   4.772169   5.693181   4.716917   5.309398
    24  H    5.555745   2.899946   4.472491   2.579052   3.135179
    25  H    6.352153   3.788115   5.416387   3.832119   3.921734
    26  O    7.613444   5.005219   4.968226   4.653752   5.871020
    27  H    7.596420   5.178720   4.745686   4.857227   6.120835
    28  O    5.528325   3.021309   3.018756   2.963296   3.947626
    29  O    5.640055   4.933066   5.082107   5.827602   5.219963
    30  O    4.164396   2.921242   4.754053   3.649222   2.401318
    31  H    4.731842   4.048681   4.165095   4.955259   4.361630
    32  H    4.488088   3.631155   5.260562   4.460366   3.146684
    33  H    4.837891   3.525260   5.493215   4.077622   2.923119
    34  H    6.022347   4.888736   5.279313   5.728700   5.191460
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960033   0.000000
    13  O    2.167209   2.996303   0.000000
    14  Cu   4.053074   4.705304   2.059523   0.000000
    15  Cl   5.252274   6.114633   3.148090   2.294297   0.000000
    16  C    5.874667   6.338695   4.376656   2.990032   3.775057
    17  C    6.637946   7.171753   4.831830   2.968418   3.510803
    18  C    7.963806   8.409115   6.252501   4.340990   4.949961
    19  H    7.935255   8.266547   6.411334   4.565445   5.610028
    20  H    8.577914   9.064353   6.742410   4.725819   5.144391
    21  H    8.572795   9.021661   6.908797   5.107193   5.461690
    22  N    5.982077   6.521385   4.097139   2.048880   3.132872
    23  H    6.963716   7.602120   5.025701   3.261812   3.027531
    24  H    6.222301   6.639118   4.536104   2.589354   4.074083
    25  H    6.584393   7.187236   4.574758   2.547954   3.068207
    26  O    6.829582   7.237208   5.510622   4.285427   4.802192
    27  H    6.571226   6.920182   5.510537   4.617317   5.192689
    28  O    4.688542   5.139219   3.354574   2.392165   3.560900
    29  O    3.330590   4.282199   2.354229   3.778208   3.264163
    30  O    4.802764   5.397890   3.138101   2.404579   3.500399
    31  H    2.509517   3.469183   1.443803   3.146991   3.240958
    32  H    4.785776   5.457829   3.185790   2.919897   3.509482
    33  H    5.746352   6.312227   4.058853   3.014458   3.920817
    34  H    3.985154   4.943985   2.505991   3.383391   2.399340
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514130   0.000000
    18  C    2.540142   1.522356   0.000000
    19  H    2.819283   2.166404   1.086431   0.000000
    20  H    3.464067   2.142203   1.084906   1.763554   0.000000
    21  H    2.795798   2.156569   1.083171   1.761286   1.759358
    22  N    2.430815   1.472822   2.496794   2.798658   2.717415
    23  H    2.075064   1.087426   2.145070   3.055658   2.481974
    24  H    2.877267   2.045550   2.550412   2.463988   2.743393
    25  H    3.265845   2.032794   2.833641   3.309020   2.668355
    26  O    1.314074   2.363613   2.797591   3.067742   3.821879
    27  H    1.874310   3.205855   3.728864   3.877089   4.769393
    28  O    1.210071   2.406579   3.600665   3.718813   4.457186
    29  O    5.821769   6.200097   7.717519   8.130503   8.113317
    30  O    5.225144   4.742884   5.830231   5.977639   5.831360
    31  H    5.321045   5.763005   7.258058   7.562739   7.702357
    32  H    5.843494   5.408473   6.582852   6.816001   6.567180
    33  H    5.564264   4.836514   5.745112   5.900928   5.576154
    34  H    5.333264   5.563877   7.077344   7.584418   7.412491
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427543   0.000000
    23  H    2.465228   2.068861   0.000000
    24  H    3.591062   1.011001   2.886899   0.000000
    25  H    3.756944   1.010191   2.228328   1.611190   0.000000
    26  O    2.542638   3.603494   2.715192   3.966104   4.354404
    27  H    3.464707   4.298482   3.534865   4.642058   5.115195
    28  O    3.983523   2.708689   2.918350   3.119809   3.616932
    29  O    8.229210   5.660303   5.990103   6.352053   5.870838
    30  O    6.781960   3.358848   4.981368   3.534769   3.247415
    31  H    7.828236   5.140241   5.715627   5.732522   5.461185
    32  H    7.488610   4.105066   5.500335   4.408686   3.916107
    33  H    6.740357   3.403248   5.064469   3.482160   3.064422
    34  H    7.567378   5.081625   5.240399   5.864218   5.200859
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962425   0.000000
    28  O    2.219173   2.303656   0.000000
    29  O    6.794058   6.754010   4.966744   0.000000
    30  O    6.536609   6.962512   4.745341   4.442512   0.000000
    31  H    6.356005   6.304402   4.365887   0.959716   3.910312
    32  H    7.143414   7.528779   5.305948   4.000870   0.957089
    33  H    6.852513   7.382462   5.266242   5.277534   0.956818
    34  H    6.307302   6.370799   4.632824   0.960212   4.166050
                   31         32         33         34
    31  H    0.000000
    32  H    3.609927   0.000000
    33  H    4.810900   1.526149   0.000000
    34  H    1.491581   3.765159   4.909738   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.41D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.416012   -0.531378   -0.610196
      2          6           0       -1.892994   -1.827501   -0.028670
      3          6           0       -2.967846   -2.706925    0.599228
      4          1           0       -2.496981   -3.588536    1.019331
      5          1           0       -3.692645   -3.055157   -0.129902
      6          1           0       -3.493127   -2.182160    1.391032
      7          7           0       -0.818691   -1.475284    0.906635
      8          1           0       -1.438831   -2.351372   -0.868537
      9          1           0       -0.166630   -2.243164    0.967592
     10          1           0       -1.199756   -1.338857    1.834490
     11          8           0       -3.522127   -0.513184   -1.292304
     12          1           0       -3.961465   -1.364917   -1.348837
     13          8           0       -1.793777    0.513659   -0.482863
     14         29           0        0.041101    0.346423    0.437405
     15         17           0        0.649660    2.473705   -0.169329
     16          6           0        2.344345   -0.765312   -1.111595
     17          6           0        2.950485   -0.160315    0.137069
     18          6           0        4.200042   -0.884213    0.618887
     19          1           0        3.981596   -1.917585    0.873357
     20          1           0        4.587340   -0.384717    1.500661
     21          1           0        4.966179   -0.872519   -0.146722
     22          7           0        1.909147   -0.060938    1.173863
     23          1           0        3.209047    0.856595   -0.148476
     24          1           0        1.903633   -0.906387    1.728217
     25          1           0        2.161147    0.681970    1.810314
     26          8           0        3.242743   -1.130748   -1.998233
     27          1           0        2.805935   -1.455093   -2.792123
     28          8           0        1.153171   -0.865267   -1.299708
     29          8           0       -2.387412    2.617484   -1.356882
     30          8           0       -0.996092    0.953468    2.520126
     31          1           0       -2.368864    1.703874   -1.063577
     32          1           0       -1.558107    1.725345    2.454063
     33          1           0       -0.478806    1.075864    3.315698
     34          1           0       -1.509191    2.921685   -1.115643
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5047051      0.2896366      0.2521971
 Leave Link  202 at Wed May 26 22:55:07 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1979.7591181750 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2531
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       6.16%
 GePol: Cavity surface area                          =    335.770 Ang**2
 GePol: Cavity volume                                =    356.854 Ang**3
 Leave Link  301 at Wed May 26 22:55:07 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.02D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  4.46D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 22:55:08 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 22:55:08 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995078    0.097215   -0.005199   -0.018495 Ang=  11.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998897   -0.023879   -0.004133    0.040219 Ang=  -5.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.29D-01
 Max alpha theta=  8.133 degrees.
 Max  beta theta=  8.130 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Wed May 26 22:55:10 2021, MaxMem=  4294967296 cpu:        25.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19217883.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for    767.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.74D-15 for   1973    314.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2526.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.18D-13 for   1921   1809.
 E= -2900.34669403733    
 DIIS: error= 1.16D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.34669403733     IErMin= 1 ErrMin= 1.16D-02
 ErrMax= 1.16D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-01 BMatP= 4.04D-01
 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.749 Goal=   None    Shift=    0.000
 Gap=   223.842 Goal=   None    Shift=    0.000
 GapD=  102.749 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.00D-01 MaxDP=1.50D+01              OVMax= 3.71D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.88D-02    CP:  1.18D+00
 E= -2900.36493588450     Delta-E=       -0.018241847167 Rises=F Damp=T
 DIIS: error= 5.83D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.36493588450     IErMin= 2 ErrMin= 5.83D-03
 ErrMax= 5.83D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 4.04D-01
 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.83D-02
 Coeff-Com: -0.985D+00 0.199D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.928D+00 0.193D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=5.88D-02 MaxDP=8.84D+00 DE=-1.82D-02 OVMax= 1.52D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.32D-03    CP:  1.37D+00  2.17D+00
 E= -2900.38522721933     Delta-E=       -0.020291334836 Rises=F Damp=F
 DIIS: error= 1.84D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.38522721933     IErMin= 3 ErrMin= 1.84D-03
 ErrMax= 1.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-03 BMatP= 1.07D-01
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02
 Coeff-Com: -0.494D+00 0.951D+00 0.543D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.485D+00 0.933D+00 0.552D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.19D-03 MaxDP=1.87D-01 DE=-2.03D-02 OVMax= 1.13D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.45D-04    CP:  1.38D+00  2.19D+00  8.23D-01
 E= -2900.38662398874     Delta-E=       -0.001396769409 Rises=F Damp=F
 DIIS: error= 2.58D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.38662398874     IErMin= 4 ErrMin= 2.58D-04
 ErrMax= 2.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 7.94D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
 Coeff-Com: -0.628D-02 0.383D-02 0.137D+00 0.866D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.627D-02 0.382D-02 0.136D+00 0.866D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.54D-04 MaxDP=3.88D-02 DE=-1.40D-03 OVMax= 2.31D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.67D-04    CP:  1.38D+00  2.20D+00  8.00D-01  1.10D+00
 E= -2900.38668176521     Delta-E=       -0.000057776463 Rises=F Damp=F
 DIIS: error= 9.78D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.38668176521     IErMin= 5 ErrMin= 9.78D-05
 ErrMax= 9.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.72D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.424D-01-0.855D-01 0.205D-01 0.418D+00 0.605D+00
 Coeff:      0.424D-01-0.855D-01 0.205D-01 0.418D+00 0.605D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.65D-05 MaxDP=1.51D-02 DE=-5.78D-05 OVMax= 1.52D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.09D-05    CP:  1.38D+00  2.20D+00  8.10D-01  1.19D+00  9.40D-01
 E= -2900.38669872072     Delta-E=       -0.000016955514 Rises=F Damp=F
 DIIS: error= 6.88D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.38669872072     IErMin= 6 ErrMin= 6.88D-05
 ErrMax= 6.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-06 BMatP= 6.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-01-0.324D-01-0.795D-02 0.453D-01 0.241D+00 0.737D+00
 Coeff:      0.165D-01-0.324D-01-0.795D-02 0.453D-01 0.241D+00 0.737D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.23D-05 MaxDP=1.09D-02 DE=-1.70D-05 OVMax= 1.72D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.05D-05    CP:  1.38D+00  2.20D+00  8.27D-01  1.21D+00  1.03D+00
                    CP:  1.06D+00
 E= -2900.38670707783     Delta-E=       -0.000008357106 Rises=F Damp=F
 DIIS: error= 6.42D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.38670707783     IErMin= 7 ErrMin= 6.42D-05
 ErrMax= 6.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 9.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.982D-02 0.197D-01-0.275D-02-0.887D-01-0.132D+00-0.968D-01
 Coeff-Com:  0.131D+01
 Coeff:     -0.982D-02 0.197D-01-0.275D-02-0.887D-01-0.132D+00-0.968D-01
 Coeff:      0.131D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.47D-05 MaxDP=1.61D-02 DE=-8.36D-06 OVMax= 2.81D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.33D-05    CP:  1.38D+00  2.20D+00  8.34D-01  1.26D+00  1.13D+00
                    CP:  1.55D+00  1.50D+00
 E= -2900.38671816281     Delta-E=       -0.000011084980 Rises=F Damp=F
 DIIS: error= 5.58D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.38671816281     IErMin= 8 ErrMin= 5.58D-05
 ErrMax= 5.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 4.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-01 0.513D-01 0.604D-02-0.123D+00-0.365D+00-0.862D+00
 Coeff-Com:  0.114D+01 0.118D+01
 Coeff:     -0.260D-01 0.513D-01 0.604D-02-0.123D+00-0.365D+00-0.862D+00
 Coeff:      0.114D+01 0.118D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.70D-05 MaxDP=1.63D-02 DE=-1.11D-05 OVMax= 4.91D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.09D-05    CP:  1.38D+00  2.20D+00  8.50D-01  1.33D+00  1.29D+00
                    CP:  1.95D+00  3.00D+00  1.88D+00
 E= -2900.38673366941     Delta-E=       -0.000015506606 Rises=F Damp=F
 DIIS: error= 4.23D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.38673366941     IErMin= 9 ErrMin= 4.23D-05
 ErrMax= 4.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 4.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-02 0.591D-02 0.605D-02 0.399D-01-0.554D-01-0.340D+00
 Coeff-Com: -0.103D+01 0.620D+00 0.175D+01
 Coeff:     -0.320D-02 0.591D-02 0.605D-02 0.399D-01-0.554D-01-0.340D+00
 Coeff:     -0.103D+01 0.620D+00 0.175D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.70D-04 MaxDP=4.03D-02 DE=-1.55D-05 OVMax= 8.53D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.29D-05    CP:  1.38D+00  2.20D+00  8.83D-01  1.44D+00  1.39D+00
                    CP:  2.75D+00  3.00D+00  3.00D+00  2.78D+00
 E= -2900.38674908656     Delta-E=       -0.000015417146 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.38674908656     IErMin=10 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 2.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.951D-02-0.190D-01-0.666D-03 0.681D-01 0.123D+00 0.253D+00
 Coeff-Com: -0.959D+00-0.200D+00 0.718D+00 0.101D+01
 Coeff:      0.951D-02-0.190D-01-0.666D-03 0.681D-01 0.123D+00 0.253D+00
 Coeff:     -0.959D+00-0.200D+00 0.718D+00 0.101D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.28D-05 MaxDP=1.95D-02 DE=-1.54D-05 OVMax= 4.05D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  1.38D+00  2.20D+00  8.97D-01  1.48D+00  1.39D+00
                    CP:  2.99D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
 E= -2900.38675141080     Delta-E=       -0.000002324245 Rises=F Damp=F
 DIIS: error= 4.47D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.38675141080     IErMin=11 ErrMin= 4.47D-06
 ErrMax= 4.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-08 BMatP= 5.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-02-0.393D-02-0.738D-03 0.922D-02 0.245D-01 0.791D-01
 Coeff-Com: -0.772D-01-0.106D+00-0.124D-01 0.163D+00 0.923D+00
 Coeff:      0.199D-02-0.393D-02-0.738D-03 0.922D-02 0.245D-01 0.791D-01
 Coeff:     -0.772D-01-0.106D+00-0.124D-01 0.163D+00 0.923D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=2.40D-03 DE=-2.32D-06 OVMax= 4.25D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.66D-06    CP:  1.38D+00  2.20D+00  8.97D-01  1.47D+00  1.37D+00
                    CP:  2.97D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.17D+00
 E= -2900.38675149363     Delta-E=       -0.000000082830 Rises=F Damp=F
 DIIS: error= 3.85D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.38675149363     IErMin=12 ErrMin= 3.85D-06
 ErrMax= 3.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 4.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-02 0.239D-02-0.163D-03-0.102D-01-0.163D-01-0.229D-01
 Coeff-Com:  0.174D+00-0.200D-01-0.128D+00-0.157D+00 0.349D+00 0.831D+00
 Coeff:     -0.119D-02 0.239D-02-0.163D-03-0.102D-01-0.163D-01-0.229D-01
 Coeff:      0.174D+00-0.200D-01-0.128D+00-0.157D+00 0.349D+00 0.831D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.40D-06 MaxDP=7.84D-04 DE=-8.28D-08 OVMax= 1.14D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.60D-06    CP:  1.38D+00  2.20D+00  8.97D-01  1.47D+00  1.35D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.19D+00  1.57D+00
 E= -2900.38675152657     Delta-E=       -0.000000032937 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.38675152657     IErMin=13 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 2.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.685D-03 0.136D-02 0.116D-03-0.419D-02-0.880D-02-0.227D-01
 Coeff-Com:  0.610D-01 0.341D-02-0.149D-01-0.685D-01-0.134D+00 0.217D+00
 Coeff-Com:  0.970D+00
 Coeff:     -0.685D-03 0.136D-02 0.116D-03-0.419D-02-0.880D-02-0.227D-01
 Coeff:      0.610D-01 0.341D-02-0.149D-01-0.685D-01-0.134D+00 0.217D+00
 Coeff:      0.970D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=3.32D-04 DE=-3.29D-08 OVMax= 8.51D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  1.38D+00  2.20D+00  8.98D-01  1.47D+00  1.34D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.20D+00  1.83D+00  1.48D+00
 E= -2900.38675155163     Delta-E=       -0.000000025064 Rises=F Damp=F
 DIIS: error= 3.30D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.38675155163     IErMin=14 ErrMin= 3.30D-06
 ErrMax= 3.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-09 BMatP= 1.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.549D-03-0.110D-02 0.906D-04 0.455D-02 0.808D-02 0.103D-01
 Coeff-Com: -0.800D-01 0.835D-02 0.592D-01 0.765D-01-0.169D+00-0.427D+00
 Coeff-Com:  0.330D-01 0.148D+01
 Coeff:      0.549D-03-0.110D-02 0.906D-04 0.455D-02 0.808D-02 0.103D-01
 Coeff:     -0.800D-01 0.835D-02 0.592D-01 0.765D-01-0.169D+00-0.427D+00
 Coeff:      0.330D-01 0.148D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.93D-06 MaxDP=1.10D-03 DE=-2.51D-08 OVMax= 1.26D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.38D+00  2.20D+00  8.98D-01  1.47D+00  1.33D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.22D+00  1.94D+00  1.95D+00  2.28D+00
 E= -2900.38675158432     Delta-E=       -0.000000032687 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.38675158432     IErMin=15 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 9.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-02-0.205D-02-0.486D-04 0.684D-02 0.145D-01 0.297D-01
 Coeff-Com: -0.116D+00 0.120D-01 0.439D-01 0.118D+00 0.468D-01-0.559D+00
 Coeff-Com: -0.118D+01 0.109D+01 0.149D+01
 Coeff:      0.103D-02-0.205D-02-0.486D-04 0.684D-02 0.145D-01 0.297D-01
 Coeff:     -0.116D+00 0.120D-01 0.439D-01 0.118D+00 0.468D-01-0.559D+00
 Coeff:     -0.118D+01 0.109D+01 0.149D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=2.00D-03 DE=-3.27D-08 OVMax= 2.24D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.23D-06    CP:  1.38D+00  2.20D+00  8.99D-01  1.47D+00  1.32D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.24D+00  2.08D+00  2.59D+00  3.00D+00  2.81D+00
 E= -2900.38675162674     Delta-E=       -0.000000042420 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.38675162674     IErMin=16 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 7.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-03 0.478D-03-0.532D-04-0.217D-02-0.332D-02-0.294D-02
 Coeff-Com:  0.324D-01 0.611D-02-0.377D-01-0.355D-01 0.119D+00 0.161D+00
 Coeff-Com: -0.313D+00-0.767D+00 0.370D+00 0.147D+01
 Coeff:     -0.238D-03 0.478D-03-0.532D-04-0.217D-02-0.332D-02-0.294D-02
 Coeff:      0.324D-01 0.611D-02-0.377D-01-0.355D-01 0.119D+00 0.161D+00
 Coeff:     -0.313D+00-0.767D+00 0.370D+00 0.147D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=9.23D-06 MaxDP=1.70D-03 DE=-4.24D-08 OVMax= 2.08D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  1.38D+00  2.20D+00  9.00D-01  1.47D+00  1.31D+00
                    CP:  2.96D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.25D+00  2.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00
 E= -2900.38675164714     Delta-E=       -0.000000020400 Rises=F Damp=F
 DIIS: error= 6.13D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.38675164714     IErMin=17 ErrMin= 6.13D-07
 ErrMax= 6.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-10 BMatP= 2.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-03 0.651D-03-0.190D-04-0.232D-02-0.480D-02-0.799D-02
 Coeff-Com:  0.395D-01-0.302D-02-0.214D-01-0.412D-01 0.239D-01 0.218D+00
 Coeff-Com:  0.281D+00-0.574D+00-0.392D+00 0.431D+00 0.105D+01
 Coeff:     -0.327D-03 0.651D-03-0.190D-04-0.232D-02-0.480D-02-0.799D-02
 Coeff:      0.395D-01-0.302D-02-0.214D-01-0.412D-01 0.239D-01 0.218D+00
 Coeff:      0.281D+00-0.574D+00-0.392D+00 0.431D+00 0.105D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.39D-06 MaxDP=9.19D-04 DE=-2.04D-08 OVMax= 8.74D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.40D-07    CP:  1.38D+00  2.20D+00  9.00D-01  1.48D+00  1.31D+00
                    CP:  2.97D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.25D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.54D+00
 E= -2900.38675165046     Delta-E=       -0.000000003322 Rises=F Damp=F
 DIIS: error= 3.28D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.38675165046     IErMin=18 ErrMin= 3.28D-07
 ErrMax= 3.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 7.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-04-0.493D-04-0.229D-05 0.313D-03 0.113D-03 0.272D-03
 Coeff-Com: -0.325D-02-0.289D-02 0.674D-02 0.439D-02-0.209D-01 0.799D-02
 Coeff-Com:  0.142D+00 0.670D-01-0.193D+00-0.295D+00 0.255D+00 0.103D+01
 Coeff:      0.246D-04-0.493D-04-0.229D-05 0.313D-03 0.113D-03 0.272D-03
 Coeff:     -0.325D-02-0.289D-02 0.674D-02 0.439D-02-0.209D-01 0.799D-02
 Coeff:      0.142D+00 0.670D-01-0.193D+00-0.295D+00 0.255D+00 0.103D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=2.91D-04 DE=-3.32D-09 OVMax= 2.99D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  1.38D+00  2.20D+00  9.01D-01  1.48D+00  1.31D+00
                    CP:  2.98D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.25D+00  2.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.72D+00  1.39D+00
 E= -2900.38675165098     Delta-E=       -0.000000000515 Rises=F Damp=F
 DIIS: error= 2.92D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.38675165098     IErMin=19 ErrMin= 2.92D-07
 ErrMax= 2.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-11 BMatP= 1.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.646D-04-0.129D-03 0.486D-05 0.505D-03 0.885D-03 0.162D-02
 Coeff-Com: -0.869D-02 0.833D-03 0.524D-02 0.863D-02-0.106D-01-0.432D-01
 Coeff-Com: -0.289D-01 0.131D+00 0.401D-01-0.142D+00-0.156D+00 0.198D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.646D-04-0.129D-03 0.486D-05 0.505D-03 0.885D-03 0.162D-02
 Coeff:     -0.869D-02 0.833D-03 0.524D-02 0.863D-02-0.106D-01-0.432D-01
 Coeff:     -0.289D-01 0.131D+00 0.401D-01-0.142D+00-0.156D+00 0.198D+00
 Coeff:      0.100D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.51D-07 MaxDP=9.90D-05 DE=-5.15D-10 OVMax= 9.00D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  1.38D+00  2.20D+00  9.01D-01  1.48D+00  1.31D+00
                    CP:  2.98D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
                    CP:  1.25D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.74D+00  1.47D+00  1.28D+00
 E= -2900.38675165098     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.46D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.38675165098     IErMin=20 ErrMin= 2.46D-07
 ErrMax= 2.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 5.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04 0.322D-04 0.414D-05-0.152D-03-0.134D-03-0.363D-03
 Coeff-Com:  0.158D-02 0.121D-02-0.229D-02-0.217D-02 0.449D-02-0.547D-02
 Coeff-Com: -0.433D-01-0.666D-02 0.639D-01 0.751D-01-0.110D+00-0.307D+00
 Coeff-Com:  0.173D+00 0.116D+01
 Coeff:     -0.162D-04 0.322D-04 0.414D-05-0.152D-03-0.134D-03-0.363D-03
 Coeff:      0.158D-02 0.121D-02-0.229D-02-0.217D-02 0.449D-02-0.547D-02
 Coeff:     -0.433D-01-0.666D-02 0.639D-01 0.751D-01-0.110D+00-0.307D+00
 Coeff:      0.173D+00 0.116D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=6.03D-05 DE=-5.46D-12 OVMax= 5.63D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.38675165070     Delta-E=        0.000000000285 Rises=F Damp=F
 DIIS: error= 2.05D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.38675165098     IErMin=20 ErrMin= 2.05D-07
 ErrMax= 2.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 3.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-06-0.570D-05-0.491D-04 0.503D-05-0.115D-03 0.201D-02
 Coeff-Com: -0.195D-02-0.843D-04-0.145D-02 0.481D-02 0.153D-01 0.148D-01
 Coeff-Com: -0.570D-01-0.234D-01 0.574D-01 0.970D-01-0.531D-01-0.609D+00
 Coeff-Com: -0.139D+00 0.169D+01
 Coeff:      0.275D-06-0.570D-05-0.491D-04 0.503D-05-0.115D-03 0.201D-02
 Coeff:     -0.195D-02-0.843D-04-0.145D-02 0.481D-02 0.153D-01 0.148D-01
 Coeff:     -0.570D-01-0.234D-01 0.574D-01 0.970D-01-0.531D-01-0.609D+00
 Coeff:     -0.139D+00 0.169D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.17D-07 MaxDP=4.34D-05 DE= 2.85D-10 OVMax= 8.54D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.00D+00
 E= -2900.38675165074     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.38675165098     IErMin=20 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-12 BMatP= 1.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05 0.366D-04-0.444D-04 0.226D-04-0.560D-03-0.123D-04
 Coeff-Com:  0.558D-03 0.918D-03-0.266D-02 0.405D-02 0.252D-01 0.769D-02
 Coeff-Com: -0.364D-01-0.517D-01 0.514D-01 0.189D+00-0.605D-02-0.658D+00
 Coeff-Com: -0.307D+00 0.178D+01
 Coeff:     -0.109D-05 0.366D-04-0.444D-04 0.226D-04-0.560D-03-0.123D-04
 Coeff:      0.558D-03 0.918D-03-0.266D-02 0.405D-02 0.252D-01 0.769D-02
 Coeff:     -0.364D-01-0.517D-01 0.514D-01 0.189D+00-0.605D-02-0.658D+00
 Coeff:     -0.307D+00 0.178D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=3.17D-05 DE=-4.37D-11 OVMax= 9.74D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.00D+00  1.65D+00
 E= -2900.38675165081     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 8.14D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.38675165098     IErMin=20 ErrMin= 8.14D-08
 ErrMax= 8.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 8.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.955D-05-0.339D-04 0.130D-03-0.935D-03 0.145D-02-0.655D-03
 Coeff-Com:  0.412D-03-0.218D-02-0.672D-02-0.859D-02 0.281D-01 0.123D-01
 Coeff-Com: -0.267D-01-0.498D-01 0.181D-01 0.324D+00 0.716D-01-0.863D+00
 Coeff-Com: -0.661D-01 0.157D+01
 Coeff:      0.955D-05-0.339D-04 0.130D-03-0.935D-03 0.145D-02-0.655D-03
 Coeff:      0.412D-03-0.218D-02-0.672D-02-0.859D-02 0.281D-01 0.123D-01
 Coeff:     -0.267D-01-0.498D-01 0.181D-01 0.324D+00 0.716D-01-0.863D+00
 Coeff:     -0.661D-01 0.157D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.91D-07 MaxDP=5.50D-05 DE=-7.00D-11 OVMax= 7.53D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.32D-08    CP:  1.00D+00  2.12D+00  1.98D+00
 E= -2900.38675165072     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 3.24D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2900.38675165098     IErMin=20 ErrMin= 3.24D-08
 ErrMax= 3.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 3.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-04 0.759D-06-0.174D-03 0.155D-03 0.127D-03-0.626D-04
 Coeff-Com: -0.117D-03-0.405D-02-0.101D-01 0.630D-02 0.141D-01 0.927D-02
 Coeff-Com: -0.277D-01-0.556D-01 0.826D-01 0.234D+00-0.882D-01-0.691D+00
 Coeff-Com:  0.393D+00 0.114D+01
 Coeff:      0.163D-04 0.759D-06-0.174D-03 0.155D-03 0.127D-03-0.626D-04
 Coeff:     -0.117D-03-0.405D-02-0.101D-01 0.630D-02 0.141D-01 0.927D-02
 Coeff:     -0.277D-01-0.556D-01 0.826D-01 0.234D+00-0.882D-01-0.691D+00
 Coeff:      0.393D+00 0.114D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.73D-05 DE= 8.91D-11 OVMax= 3.70D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.16D-08    CP:  1.00D+00  2.35D+00  2.45D+00  1.33D+00
 E= -2900.38675165092     Delta-E=       -0.000000000199 Rises=F Damp=F
 DIIS: error= 9.09D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2900.38675165098     IErMin=20 ErrMin= 9.09D-09
 ErrMax= 9.09D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.674D-04 0.233D-03-0.319D-03 0.229D-03-0.182D-03 0.408D-03
 Coeff-Com:  0.349D-03-0.610D-03-0.488D-02 0.118D-02 0.906D-02 0.368D-02
 Coeff-Com: -0.205D-01-0.530D-01 0.506D-01 0.175D+00-0.171D+00-0.263D+00
 Coeff-Com:  0.301D+00 0.971D+00
 Coeff:     -0.674D-04 0.233D-03-0.319D-03 0.229D-03-0.182D-03 0.408D-03
 Coeff:      0.349D-03-0.610D-03-0.488D-02 0.118D-02 0.906D-02 0.368D-02
 Coeff:     -0.205D-01-0.530D-01 0.506D-01 0.175D+00-0.171D+00-0.263D+00
 Coeff:      0.301D+00 0.971D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=4.54D-06 DE=-1.99D-10 OVMax= 1.05D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.82D-09    CP:  1.00D+00  2.45D+00  2.49D+00  1.34D+00  1.48D+00
 E= -2900.38675165083     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 2.51D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2900.38675165098     IErMin=20 ErrMin= 2.51D-09
 ErrMax= 2.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-14 BMatP= 2.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03-0.149D-03 0.823D-05-0.380D-04 0.275D-03 0.129D-02
 Coeff-Com:  0.233D-02-0.389D-02-0.318D-02 0.143D-02 0.889D-02 0.632D-02
 Coeff-Com: -0.454D-01-0.408D-01 0.949D-01 0.117D+00-0.208D+00-0.188D+00
 Coeff-Com:  0.346D+00 0.911D+00
 Coeff:      0.113D-03-0.149D-03 0.823D-05-0.380D-04 0.275D-03 0.129D-02
 Coeff:      0.233D-02-0.389D-02-0.318D-02 0.143D-02 0.889D-02 0.632D-02
 Coeff:     -0.454D-01-0.408D-01 0.949D-01 0.117D+00-0.208D+00-0.188D+00
 Coeff:      0.346D+00 0.911D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=3.32D-06 DE= 8.91D-11 OVMax= 3.36D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.61D-09    CP:  1.00D+00  2.50D+00  2.47D+00  1.38D+00  1.53D+00
                    CP:  1.57D+00
 E= -2900.38675165094     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 7.58D-10 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2900.38675165098     IErMin=20 ErrMin= 7.58D-10
 ErrMax= 7.58D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-15 BMatP= 6.15D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-04-0.589D-04 0.491D-05-0.194D-05 0.369D-03 0.793D-03
 Coeff-Com: -0.250D-03-0.116D-02-0.119D-02 0.158D-02 0.521D-02-0.118D-02
 Coeff-Com: -0.178D-01-0.970D-02 0.552D-01-0.186D-02-0.873D-01-0.842D-01
 Coeff-Com:  0.170D+00 0.971D+00
 Coeff:      0.373D-04-0.589D-04 0.491D-05-0.194D-05 0.369D-03 0.793D-03
 Coeff:     -0.250D-03-0.116D-02-0.119D-02 0.158D-02 0.521D-02-0.118D-02
 Coeff:     -0.178D-01-0.970D-02 0.552D-01-0.186D-02-0.873D-01-0.842D-01
 Coeff:      0.170D+00 0.971D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.75D-09 MaxDP=1.66D-06 DE=-1.08D-10 OVMax= 6.84D-08

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.83D-09    CP:  1.00D+00  2.50D+00  2.47D+00  1.40D+00  1.44D+00
                    CP:  1.55D+00  1.21D+00
 E= -2900.38675165082     Delta-E=        0.000000000122 Rises=F Damp=F
 DIIS: error= 2.54D-10 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2900.38675165098     IErMin=20 ErrMin= 2.54D-10
 ErrMax= 2.54D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-16 BMatP= 7.31D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.58D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.84D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.84D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.93D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.49D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.109D-03-0.375D-04-0.187D-03-0.130D-03 0.325D-03 0.224D-02
 Coeff-Com:  0.445D-03-0.574D-02-0.513D-02 0.152D-01 0.104D-01-0.339D-01
 Coeff-Com: -0.792D-01 0.670D-01 0.103D+01
 Coeff:      0.109D-03-0.375D-04-0.187D-03-0.130D-03 0.325D-03 0.224D-02
 Coeff:      0.445D-03-0.574D-02-0.513D-02 0.152D-01 0.104D-01-0.339D-01
 Coeff:     -0.792D-01 0.670D-01 0.103D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.59D-09 MaxDP=5.09D-07 DE= 1.22D-10 OVMax= 1.43D-08

 Error on total polarization charges =  0.01462
 SCF Done:  E(UBHandHLYP) =  -2900.38675165     A.U. after   28 cycles
            NFock= 28  Conv=0.36D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890880104360D+03 PE=-1.082564758851D+04 EE= 3.054621614323D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed May 26 23:01:30 2021, MaxMem=  4294967296 cpu:      6042.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.16737791D+03


 **** Warning!!: The largest beta MO coefficient is  0.16690337D+03

 Leave Link  801 at Wed May 26 23:01:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 23:01:31 2021, MaxMem=  4294967296 cpu:         9.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 23:01:31 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 23:08:56 2021, MaxMem=  4294967296 cpu:      7092.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.24D+02 2.12D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.13D+01 3.76D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.55D-01 1.17D-01.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.51D-03 6.82D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.37D-05 5.33D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 3.07D-07 2.85D-05.
     99 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.95D-09 2.85D-06.
     36 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 2.51D-11 3.33D-07.
      3 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.98D-13 1.91D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 4.72D-15 3.00D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 6.15D-16 1.69D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   755 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.30 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed May 26 23:42:31 2021, MaxMem=  4294967296 cpu:     32209.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Wed May 26 23:42:43 2021, MaxMem=  4294967296 cpu:       194.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed May 26 23:42:43 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed May 26 23:48:10 2021, MaxMem=  4294967296 cpu:      5220.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.91792197D-01-6.73394773D+00 3.64484425D+00
 Polarizability= 1.89336638D+02 8.67767165D+00 1.77783824D+02
                 5.93673320D+00-9.73760197D-01 1.58784938D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.007829081   -0.007909237   -0.006698193
      2        6           0.000633910   -0.000376163    0.000775619
      3        6          -0.000647239    0.000318772   -0.000073634
      4        1           0.000123895    0.000063917   -0.000099136
      5        1          -0.000026268    0.000055763   -0.000265957
      6        1          -0.000057436    0.000058830    0.000250335
      7        7           0.000192498    0.000874147    0.000105920
      8        1          -0.000081441    0.000479821   -0.000016574
      9        1          -0.000122765    0.000498913   -0.000096371
     10        1           0.000127000   -0.000181154    0.000359217
     11        8           0.003356987   -0.000881086    0.002615014
     12        1          -0.000233093   -0.000090241   -0.000381626
     13        8          -0.004618523   -0.037972710   -0.003231287
     14       29           0.002502051   -0.001396324    0.001629521
     15       17           0.000584967   -0.000932757    0.000099766
     16        6           0.000227021   -0.000256707   -0.000123060
     17        6          -0.000067844    0.000113543   -0.000024227
     18        6           0.000040331   -0.000013191    0.000095528
     19        1          -0.000092709    0.000045228    0.000013058
     20        1           0.000029803    0.000060735   -0.000053074
     21        1           0.000017159    0.000021804   -0.000021258
     22        7           0.000320837    0.000076123    0.000076650
     23        1           0.000149494    0.000122131   -0.000006286
     24        1          -0.000226439   -0.000402397   -0.000041659
     25        1          -0.000022607   -0.000132733   -0.000096605
     26        8          -0.000072126    0.000178916    0.000290973
     27        1          -0.000038865   -0.000066746   -0.000120583
     28        8          -0.000123378    0.000232409    0.000097951
     29        8           0.006147277    0.032649416    0.004750535
     30        8          -0.000236810    0.000295793   -0.000163017
     31        1           0.002016091    0.011844813    0.001300329
     32        1           0.000004787   -0.000152201    0.000076428
     33        1           0.000053502    0.000015206   -0.000118669
     34        1          -0.002030985    0.002757368   -0.000905627
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.037972710 RMS     0.005389620
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed May 26 23:48:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.270698131 RMS     0.020978890
 Search for a local minimum.
 Step number  16 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20979D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  0  0  0 -1  0 -1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.96745.
 Iteration  1 RMS(Cart)=  0.14096673 RMS(Int)=  0.01488167
 Iteration  2 RMS(Cart)=  0.04129346 RMS(Int)=  0.00069134
 Iteration  3 RMS(Cart)=  0.00146393 RMS(Int)=  0.00000944
 Iteration  4 RMS(Cart)=  0.00000247 RMS(Int)=  0.00000934
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000934
 ITry= 1 IFail=0 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86071  -0.01462  -0.00181   0.00000  -0.00182   2.85889
    R2        2.45598  -0.00374   0.00340   0.00000   0.00340   2.45938
    R3        2.31095   0.00233  -0.00340   0.00000  -0.00341   2.30754
    R4        2.88017   0.00034   0.00000   0.00000   0.00000   2.88017
    R5        2.77280  -0.00429  -0.00024   0.00000  -0.00024   2.77257
    R6        2.05805  -0.00012  -0.00045   0.00000  -0.00045   2.05760
    R7        2.04880  -0.00005   0.00000   0.00000   0.00000   2.04880
    R8        2.05123   0.00024  -0.00026   0.00000  -0.00026   2.05097
    R9        2.05125   0.00026   0.00006   0.00000   0.00006   2.05130
   R10        1.90716  -0.00046  -0.00051   0.00000  -0.00051   1.90665
   R11        1.91296  -0.00004  -0.00015   0.00000  -0.00015   1.91281
   R12        3.90860   0.00787   0.00135   0.00000   0.00136   3.90996
   R13        4.53783   0.00080  -0.00799   0.00000  -0.00800   4.52984
   R14        1.81420   0.00039  -0.00018   0.00000  -0.00018   1.81402
   R15        3.89194  -0.00995  -0.01687   0.00000  -0.01687   3.87506
   R16        4.33559   0.04122   0.01037   0.00000   0.01037   4.34596
   R17        3.87182   0.00011   0.00302   0.00000   0.00302   3.87484
   R18        4.54400  -0.00028   0.01398   0.00000   0.01398   4.55798
   R19        4.53410   0.02525  -0.02807   0.00000  -0.02807   4.50602
   R20        2.86129  -0.00008  -0.00047   0.00000  -0.00047   2.86082
   R21        2.48324  -0.00022   0.00028   0.00000   0.00028   2.48352
   R22        2.28670   0.00018  -0.00006   0.00000  -0.00006   2.28665
   R23        2.87684  -0.00010   0.00034   0.00000   0.00034   2.87718
   R24        2.78323   0.00002  -0.00043   0.00000  -0.00043   2.78280
   R25        2.05494   0.00018   0.00001   0.00000   0.00001   2.05495
   R26        2.05306   0.00001   0.00031   0.00000   0.00031   2.05337
   R27        2.05018  -0.00006   0.00004   0.00000   0.00004   2.05022
   R28        2.04690   0.00004   0.00005   0.00000   0.00005   2.04694
   R29        1.91052   0.00046   0.00032   0.00000   0.00032   1.91083
   R30        1.90898  -0.00013  -0.00017   0.00000  -0.00017   1.90882
   R31        1.81872   0.00012  -0.00002   0.00000  -0.00002   1.81870
   R32        1.81360  -0.01185  -0.00489   0.00000  -0.00489   1.80871
   R33        1.81454  -0.00149   0.00056   0.00000   0.00056   1.81509
   R34        1.80864  -0.00013  -0.00029   0.00000  -0.00029   1.80834
   R35        1.80812  -0.00007   0.00007   0.00000   0.00007   1.80819
    A1        2.10325   0.00413  -0.00582   0.00000  -0.00582   2.09743
    A2        2.11282  -0.00469   0.00491   0.00000   0.00492   2.11774
    A3        2.06659   0.00058   0.00084   0.00000   0.00083   2.06743
    A4        1.99175   0.00135  -0.00223   0.00000  -0.00223   1.98952
    A5        1.86743  -0.00467   0.00235   0.00000   0.00236   1.86979
    A6        1.83349   0.00079  -0.00067   0.00000  -0.00067   1.83282
    A7        1.97386   0.00325  -0.00103   0.00000  -0.00104   1.97282
    A8        1.91160  -0.00105  -0.00100   0.00000  -0.00100   1.91060
    A9        1.87729   0.00008   0.00293   0.00000   0.00293   1.88021
   A10        1.89922  -0.00018   0.00087   0.00000   0.00087   1.90009
   A11        1.95982  -0.00014   0.00028   0.00000   0.00028   1.96010
   A12        1.94211   0.00002  -0.00114   0.00000  -0.00114   1.94097
   A13        1.86441   0.00008   0.00113   0.00000   0.00113   1.86554
   A14        1.89719   0.00011   0.00079   0.00000   0.00079   1.89798
   A15        1.89859   0.00012  -0.00180   0.00000  -0.00180   1.89679
   A16        1.90595  -0.00581  -0.00050   0.00000  -0.00051   1.90544
   A17        1.91878  -0.00244  -0.00049   0.00000  -0.00049   1.91828
   A18        1.95106   0.00885   0.00693   0.00000   0.00694   1.95800
   A19        1.86544   0.00323   0.00190   0.00000   0.00189   1.86733
   A20        1.99902  -0.00140  -0.00333   0.00000  -0.00333   1.99569
   A21        1.81906  -0.00255  -0.00485   0.00000  -0.00484   1.81422
   A22        1.93739   0.00201   0.00452   0.00000   0.00454   1.94193
   A23        1.99102   0.00026  -0.00235   0.00000  -0.00235   1.98868
   A24        2.01579   0.01306   0.00489   0.00000   0.00490   2.02069
   A25        1.37203  -0.01191   0.00511   0.00000   0.00512   1.37715
   A26        1.69345  -0.00398  -0.01103   0.00000  -0.01103   1.68242
   A27        1.41674  -0.00022  -0.00371   0.00000  -0.00370   1.41303
   A28        1.61367   0.04044   0.01270   0.00000   0.01269   1.62636
   A29        1.55303  -0.00083   0.00966   0.00000   0.00966   1.56269
   A30        1.60837  -0.02448  -0.00491   0.00000  -0.00491   1.60346
   A31        1.68041   0.00226  -0.00639   0.00000  -0.00640   1.67401
   A32        1.70332   0.00025  -0.00314   0.00000  -0.00313   1.70018
   A33        1.60956   0.27070   0.16161   0.00000   0.16162   1.77118
   A34        1.97562   0.00007  -0.00036   0.00000  -0.00036   1.97526
   A35        2.15949  -0.00018   0.00003   0.00000   0.00003   2.15952
   A36        2.14735   0.00010   0.00030   0.00000   0.00030   2.14765
   A37        1.98187   0.00017   0.00052   0.00000   0.00052   1.98239
   A38        1.90122  -0.00028  -0.00164   0.00000  -0.00164   1.89959
   A39        1.82585  -0.00004   0.00054   0.00000   0.00054   1.82638
   A40        1.97102   0.00013   0.00050   0.00000   0.00050   1.97152
   A41        1.90987  -0.00008   0.00021   0.00000   0.00021   1.91009
   A42        1.86488   0.00008  -0.00016   0.00000  -0.00016   1.86472
   A43        1.94055  -0.00013   0.00048   0.00000   0.00048   1.94103
   A44        1.90850   0.00001  -0.00001   0.00000  -0.00001   1.90849
   A45        1.93021  -0.00002  -0.00006   0.00000  -0.00006   1.93015
   A46        1.89582   0.00007  -0.00032   0.00000  -0.00032   1.89550
   A47        1.89446   0.00007   0.00016   0.00000   0.00016   1.89462
   A48        1.89337   0.00000  -0.00027   0.00000  -0.00027   1.89310
   A49        1.98779  -0.00105  -0.00339   0.00000  -0.00339   1.98440
   A50        1.93733   0.00014  -0.00040   0.00000  -0.00040   1.93693
   A51        1.88356   0.00058   0.00454   0.00000   0.00454   1.88809
   A52        1.91073   0.00091  -0.00067   0.00000  -0.00067   1.91006
   A53        1.89310  -0.00053  -0.00040   0.00000  -0.00040   1.89270
   A54        1.84511   0.00001   0.00070   0.00000   0.00070   1.84582
   A55        1.91771   0.00006   0.00010   0.00000   0.00010   1.91781
   A56        1.77944   0.00430   0.01384   0.00000   0.01384   1.79327
   A57        1.10211   0.00079  -0.00244   0.00000  -0.00243   1.09967
   A58        2.34671   0.00368   0.01215   0.00000   0.01215   2.35886
   A59        1.98818  -0.00382  -0.00899   0.00000  -0.00900   1.97919
   A60        1.97915   0.00009  -0.00233   0.00000  -0.00234   1.97681
   A61        2.11680  -0.00027   0.00319   0.00000   0.00319   2.12000
   A62        1.84595   0.00009  -0.00077   0.00000  -0.00077   1.84518
   A63        2.98570   0.02853   0.01781   0.00000   0.01781   3.00351
   A64        3.06548  -0.01589  -0.00592   0.00000  -0.00591   3.05957
   A65        2.61174   0.08708   0.12837   0.00000   0.12837   2.74011
   A66        3.09697   0.00149  -0.01164   0.00000  -0.01164   3.08533
   A67        3.01281  -0.00187  -0.00793   0.00000  -0.00793   3.00488
   A68        3.14530  -0.00027  -0.07028   0.00000  -0.07028   3.07502
    D1       -0.73498   0.00046  -0.03338   0.00000  -0.03338  -0.76835
    D2       -2.93217  -0.00110  -0.03229   0.00000  -0.03229  -2.96446
    D3        1.35898   0.00046  -0.03632   0.00000  -0.03632   1.32266
    D4        2.44199  -0.00041  -0.03126   0.00000  -0.03126   2.41073
    D5        0.24480  -0.00197  -0.03018   0.00000  -0.03017   0.21463
    D6       -1.74724  -0.00041  -0.03420   0.00000  -0.03420  -1.78144
    D7        0.03989  -0.00051  -0.00434   0.00000  -0.00434   0.03555
    D8       -3.13615   0.00023  -0.00631   0.00000  -0.00631   3.14072
    D9        0.07541   0.00121  -0.00785   0.00000  -0.00784   0.06756
   D10       -3.03153   0.00029  -0.00563   0.00000  -0.00563  -3.03716
   D11       -3.10442   0.00120  -0.00187   0.00000  -0.00187  -3.10629
   D12        1.11854   0.00130  -0.00400   0.00000  -0.00401   1.11453
   D13       -1.01441   0.00122  -0.00104   0.00000  -0.00104  -1.01545
   D14       -0.96429  -0.00143  -0.00128   0.00000  -0.00128  -0.96557
   D15       -3.02451  -0.00133  -0.00341   0.00000  -0.00341  -3.02793
   D16        1.12572  -0.00140  -0.00045   0.00000  -0.00044   1.12527
   D17        1.12923   0.00007   0.00107   0.00000   0.00107   1.13029
   D18       -0.93100   0.00017  -0.00107   0.00000  -0.00107  -0.93207
   D19       -3.06395   0.00010   0.00190   0.00000   0.00190  -3.06206
   D20       -2.66320   0.00016   0.05263   0.00000   0.05262  -2.61058
   D21        1.57856   0.00105   0.05091   0.00000   0.05091   1.62947
   D22       -0.43284   0.00046   0.05308   0.00000   0.05307  -0.37977
   D23        1.41211  -0.00032   0.05444   0.00000   0.05443   1.46655
   D24       -0.62931   0.00058   0.05272   0.00000   0.05273  -0.57659
   D25       -2.64072  -0.00001   0.05489   0.00000   0.05489  -2.58583
   D26       -0.70093  -0.00109   0.05432   0.00000   0.05432  -0.64661
   D27       -2.74236  -0.00020   0.05260   0.00000   0.05261  -2.68975
   D28        1.52942  -0.00079   0.05477   0.00000   0.05477   1.58419
   D29       -1.98229  -0.00800   0.03377   0.00000   0.03375  -1.94854
   D30        2.23432  -0.00161   0.03354   0.00000   0.03353   2.26784
   D31        0.11126  -0.00026   0.03893   0.00000   0.03892   0.15018
   D32        0.38296  -0.00070  -0.04570   0.00000  -0.04569   0.33728
   D33       -2.62984   0.00117  -0.03777   0.00000  -0.03776  -2.66760
   D34        1.96670   0.00037  -0.03580   0.00000  -0.03579   1.93091
   D35        2.56250  -0.00235  -0.04329   0.00000  -0.04327   2.51922
   D36       -0.45031  -0.00048  -0.03535   0.00000  -0.03534  -0.48565
   D37       -2.13695  -0.00128  -0.03339   0.00000  -0.03338  -2.17033
   D38       -1.68868  -0.00077  -0.04573   0.00000  -0.04573  -1.73441
   D39        1.58169   0.00109  -0.03780   0.00000  -0.03779   1.54390
   D40       -0.10495   0.00030  -0.03583   0.00000  -0.03583  -0.14078
   D41        0.45518   0.00777  -0.25756   0.00000  -0.25761   0.19757
   D42        2.64043   0.00886  -0.25089   0.00000  -0.25094   2.38949
   D43       -1.57710   0.00254  -0.25950   0.00000  -0.25956  -1.83666
   D44       -0.10395   0.00000  -0.03631   0.00000  -0.03630  -0.14025
   D45        1.59396  -0.00056  -0.04675   0.00000  -0.04674   1.54722
   D46       -2.09960  -0.00125  -0.04258   0.00000  -0.04258  -2.14218
   D47       -0.25804   0.00035   0.03041   0.00000   0.03040  -0.22763
   D48        2.92818  -0.00113   0.04204   0.00000   0.04205   2.97022
   D49       -1.67525   0.00057   0.03602   0.00000   0.03601  -1.63924
   D50        1.67528  -0.00116   0.05787   0.00000   0.05786   1.73314
   D51       -0.44027   0.00203   0.06463   0.00000   0.06463  -0.37564
   D52       -2.48300   0.00324   0.06131   0.00000   0.06131  -2.42170
   D53        0.08552   0.00219  -0.21897   0.00000  -0.21892  -0.13339
   D54        3.10269   0.00098  -0.22570   0.00000  -0.22566   2.87703
   D55       -1.47210  -0.00149  -0.22974   0.00000  -0.22969  -1.70179
   D56        1.96036   0.00094   0.03173   0.00000   0.03173   1.99208
   D57       -0.20563   0.00043   0.03551   0.00000   0.03551  -0.17012
   D58       -2.21992   0.00001   0.03225   0.00000   0.03225  -2.18767
   D59       -1.20553  -0.00081   0.01909   0.00000   0.01909  -1.18644
   D60        2.91166  -0.00132   0.02288   0.00000   0.02288   2.93454
   D61        0.89737  -0.00174   0.01962   0.00000   0.01962   0.91699
   D62       -2.89204   0.00028   0.02637   0.00000   0.02638  -2.86566
   D63        1.22516  -0.00023   0.03016   0.00000   0.03016   1.25532
   D64       -0.78913  -0.00065   0.02690   0.00000   0.02690  -0.76223
   D65        0.04800  -0.00013   0.01658   0.00000   0.01658   0.06458
   D66       -2.21247  -0.00438   0.00248   0.00000   0.00248  -2.20999
   D67        1.84474  -0.00433   0.00302   0.00000   0.00302   1.84775
   D68        1.42040  -0.01206   0.02016   0.00000   0.02017   1.44057
   D69       -0.84007  -0.01630   0.00606   0.00000   0.00607  -0.83400
   D70       -3.06605  -0.01625   0.00660   0.00000   0.00661  -3.05944
   D71        3.03237   0.02851   0.03401   0.00000   0.03402   3.06639
   D72        0.77191   0.02426   0.01991   0.00000   0.01991   0.79182
   D73       -1.45407   0.02431   0.02045   0.00000   0.02045  -1.43362
   D74       -1.62719   0.00399   0.02780   0.00000   0.02780  -1.59939
   D75        2.39553  -0.00026   0.01370   0.00000   0.01370   2.40922
   D76        0.16955  -0.00021   0.01423   0.00000   0.01423   0.18378
   D77       -0.06659  -0.00010   0.19840   0.00000   0.19840   0.13181
   D78       -0.71320   0.00000  -0.00997   0.00000  -0.00997  -0.72317
   D79       -2.92607  -0.00008  -0.00971   0.00000  -0.00971  -2.93578
   D80        1.36811  -0.00003  -0.00907   0.00000  -0.00907   1.35904
   D81        2.46833   0.00011  -0.00927   0.00000  -0.00927   2.45906
   D82        0.25546   0.00003  -0.00901   0.00000  -0.00901   0.24645
   D83       -1.73354   0.00008  -0.00837   0.00000  -0.00837  -1.74192
   D84       -3.07861  -0.00001   0.00041   0.00000   0.00041  -3.07820
   D85        0.02336  -0.00013  -0.00029   0.00000  -0.00029   0.02307
   D86       -1.06812   0.00003  -0.00475   0.00000  -0.00475  -1.07287
   D87        3.12174   0.00002  -0.00465   0.00000  -0.00465   3.11709
   D88        1.03786   0.00002  -0.00427   0.00000  -0.00427   1.03359
   D89        1.10762  -0.00010  -0.00615   0.00000  -0.00615   1.10148
   D90       -0.98570  -0.00012  -0.00604   0.00000  -0.00604  -0.99174
   D91       -3.06958  -0.00011  -0.00567   0.00000  -0.00567  -3.07525
   D92       -3.10074   0.00003  -0.00588   0.00000  -0.00588  -3.10662
   D93        1.08912   0.00002  -0.00578   0.00000  -0.00578   1.08334
   D94       -0.99476   0.00002  -0.00541   0.00000  -0.00541  -1.00017
   D95       -0.60084   0.00001  -0.00889   0.00000  -0.00889  -0.60973
   D96        1.57942   0.00012  -0.01244   0.00000  -0.01244   1.56698
   D97       -2.69838   0.00033  -0.01218   0.00000  -0.01218  -2.71056
   D98       -2.81990  -0.00009  -0.00865   0.00000  -0.00865  -2.82856
   D99       -0.63965   0.00002  -0.01221   0.00000  -0.01221  -0.65185
   D100       1.36574   0.00023  -0.01194   0.00000  -0.01194   1.35379
   D101       1.36254  -0.00013  -0.00911   0.00000  -0.00911   1.35342
   D102      -2.74039  -0.00002  -0.01267   0.00000  -0.01267  -2.75306
   D103      -0.73501   0.00019  -0.01240   0.00000  -0.01240  -0.74741
         Item               Value     Threshold  Converged?
 Maximum Force            0.270698     0.000450     NO 
 RMS     Force            0.020979     0.000300     NO 
 Maximum Displacement     1.159912     0.001800     NO 
 RMS     Displacement     0.171823     0.001200     NO 
 Predicted change in Energy=-2.720691D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed May 26 23:48:10 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.227364    0.665421   -0.921325
      2          6           0       -2.252626   -0.843112   -1.032848
      3          6           0       -3.641012   -1.452719   -0.878882
      4          1           0       -3.558305   -2.532199   -0.936552
      5          1           0       -4.315998   -1.145451   -1.671290
      6          1           0       -4.082741   -1.187228    0.076475
      7          7           0       -1.285605   -1.364606   -0.060465
      8          1           0       -1.870058   -1.058715   -2.029201
      9          1           0       -0.901530   -2.230855   -0.407004
     10          1           0       -1.753798   -1.576548    0.811575
     11          8           0       -3.128527    1.381435   -1.528776
     12          1           0       -3.786435    0.863358   -1.998063
     13          8           0       -1.348978    1.241575   -0.298778
     14         29           0        0.132556    0.047300    0.465229
     15         17           0        1.448392    1.838451    1.056293
     16          6           0        2.297986   -0.898852   -1.362968
     17          6           0        2.780862   -1.218486    0.035784
     18          6           0        3.660170   -2.459345    0.107936
     19          1           0        3.119308   -3.343927   -0.217139
     20          1           0        3.986259   -2.609788    1.131705
     21          1           0        4.536662   -2.342005   -0.517607
     22          7           0        1.617871   -1.285399    0.936621
     23          1           0        3.359603   -0.347035    0.332675
     24          1           0        1.262072   -2.231682    0.957085
     25          1           0        1.930335   -1.089429    1.876977
     26          8           0        3.225888   -1.059338   -2.279715
     27          1           0        2.886834   -0.790089   -3.139243
     28          8           0        1.185706   -0.493639   -1.613637
     29          8           0       -0.485397    4.093198   -0.354975
     30          8           0       -1.070531   -0.076593    2.552064
     31          1           0       -1.104272    3.377617   -0.500003
     32          1           0       -1.367814    0.776307    2.868143
     33          1           0       -0.702808   -0.522014    3.314922
     34          1           0        0.254688    3.650818    0.068281
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512861   0.000000
     3  C    2.546905   1.524121   0.000000
     4  H    3.463584   2.137074   1.084178   0.000000
     5  H    2.864280   2.180946   1.085325   1.742702   0.000000
     6  H    2.805413   2.167565   1.085503   1.763577   1.763756
     7  N    2.397707   1.467179   2.495098   2.701105   3.438905
     8  H    2.080313   1.088835   2.148198   2.493034   2.473509
     9  H    3.226573   2.035428   2.886681   2.725744   3.799357
    10  H    2.872913   2.046620   2.536642   2.688022   3.593791
    11  O    1.301448   2.441671   2.952530   3.981453   2.795631
    12  H    1.905058   2.489227   2.576417   3.564920   2.102981
    13  O    1.221097   2.387751   3.584573   4.419191   4.047825
    14  Cu   2.806034   2.954008   4.277443   4.716065   5.077107
    15  Cl   4.335683   5.025218   6.362290   6.938373   7.040708
    16  C    4.808408   4.562910   5.984381   6.094735   6.625758
    17  C    5.435760   5.159349   6.490913   6.546474   7.299648
    18  C    6.744375   6.234961   7.436018   7.294014   8.277151
    19  H    6.719944   5.981399   7.050993   6.765130   7.888703
    20  H    7.317857   6.835943   7.972236   7.823309   8.884174
    21  H    7.413477   6.971842   8.233815   8.108032   9.007349
    22  N    4.695050   4.365223   5.565960   5.644120   6.483178
    23  H    5.814790   5.797229   7.190204   7.365008   7.972967
    24  H    4.908950   4.270956   5.293184   5.187698   6.261240
    25  H    5.310033   5.101462   6.226287   6.334248   7.184011
    26  O    5.878602   5.622770   7.019359   7.070974   7.566878
    27  H    5.761309   5.554615   6.939819   7.030406   7.359481
    28  O    3.670389   3.504507   4.975632   5.207668   5.540481
    29  O    3.886497   5.286755   6.402312   7.326452   6.621906
    30  O    3.735409   3.851818   4.502498   4.938570   5.432517
    31  H    2.965612   4.406495   5.469072   6.413952   5.669678
    32  H    3.887312   4.315455   4.916929   5.497288   5.743815
    33  H    4.656185   4.626894   5.204542   5.501795   6.189195
    34  H    4.006556   5.262557   6.489968   7.333369   6.849925
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.806098   0.000000
     8  H    3.057181   2.076313   0.000000
     9  H    3.382752   1.008955   2.223394   0.000000
    10  H    2.473038   1.012214   2.889927   1.624627   0.000000
    11  O    3.175750   3.618430   2.790788   4.389365   4.014571
    12  H    2.931963   3.869400   2.714375   4.519767   4.240143
    13  O    3.676052   2.617821   2.925273   3.502812   3.055908
    14  Cu   4.409527   2.069062   3.384659   2.649551   2.513000
    15  Cl   6.380298   4.356772   5.378285   4.921648   4.687870
    16  C    6.547430   3.841298   4.223981   3.595136   4.648103
    17  C    6.863795   4.070230   5.091242   3.844602   4.614456
    18  C    7.846779   5.068284   6.092006   4.596355   5.530415
    19  H    7.523768   4.831720   5.779233   4.176377   5.284794
    20  H    8.261111   5.546558   6.833272   5.138259   5.841090
    21  H    8.716683   5.921409   6.706550   5.440453   6.474762
    22  N    5.765976   3.070933   4.584009   3.007757   3.386526
    23  H    7.494002   4.771580   5.782241   4.717326   5.280902
    24  H    5.516647   2.877132   4.483748   2.557717   3.089636
    25  H    6.277616   3.764528   5.449968   3.812989   3.865903
    26  O    7.680107   5.037046   5.102100   4.681354   5.883949
    27  H    7.685931   5.217105   4.892072   4.888009   6.145156
    28  O    5.576207   3.046032   3.135235   2.971605   3.961695
    29  O    6.403901   5.524012   5.591290   6.337943   5.925850
    30  O    4.054068   2.920710   4.753083   3.664082   2.397086
    31  H    5.481005   4.766000   4.754568   5.612906   5.165837
    32  H    4.361160   3.628638   5.253907   4.470687   3.148712
    33  H    4.728002   3.527443   5.496379   4.100289   2.912623
    34  H    6.497695   5.248195   5.576170   6.013053   5.649057
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959936   0.000000
    13  O    2.167775   2.995298   0.000000
    14  Cu   4.048535   4.700239   2.050596   0.000000
    15  Cl   5.276327   6.138673   3.165084   2.299782   0.000000
    16  C    5.888484   6.366232   4.360536   2.987741   3.750661
    17  C    6.642914   7.183313   4.818652   2.966507   3.487374
    18  C    7.969744   8.421847   6.241297   4.342233   4.925687
    19  H    7.942599   8.280231   6.403052   4.570201   5.592015
    20  H    8.580688   9.070444   6.733798   4.728143   5.121844
    21  H    8.581468   9.041020   6.894251   5.105967   5.430542
    22  N    5.976494   6.514296   4.088277   2.050478   3.130732
    23  H    6.967671   7.613360   5.009307   3.253752   2.992106
    24  H    6.205762   6.618126   4.523084   2.590654   4.075603
    25  H    6.580000   7.177100   4.573990   2.552879   3.078680
    26  O    6.848348   7.276589   5.490693   4.281129   4.762942
    27  H    6.594974   6.969124   5.489809   4.612969   5.155663
    28  O    4.704860   5.168308   3.341324   2.392369   3.554740
    29  O    3.964544   4.901884   2.980049   4.174194   3.288632
    30  O    4.797338   5.381756   3.153157   2.411980   3.499956
    31  H    3.023363   3.969846   2.159410   3.681362   3.362615
    32  H    4.774849   5.434820   3.200972   2.925159   3.513113
    33  H    5.741832   6.297287   4.072666   3.023690   3.911631
    34  H    4.375709   5.326385   2.917350   3.627371   2.384485
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513882   0.000000
    18  C    2.540519   1.522537   0.000000
    19  H    2.822390   2.167029   1.086595   0.000000
    20  H    3.464240   2.142370   1.084929   1.763504   0.000000
    21  H    2.794458   2.156704   1.083195   1.761539   1.759228
    22  N    2.429009   1.472594   2.497169   2.796965   2.720538
    23  H    2.075268   1.087434   2.145391   3.056371   2.480161
    24  H    2.869181   2.045015   2.554164   2.462766   2.755839
    25  H    3.266302   2.032251   2.828163   3.298749   2.663409
    26  O    1.314223   2.363241   2.801696   3.079761   3.823591
    27  H    1.874493   3.205549   3.732108   3.887778   4.770853
    28  O    1.210042   2.406349   3.598720   3.716607   4.456242
    29  O    5.803778   6.247810   7.767615   8.265817   8.193653
    30  O    5.229769   4.740128   5.833592   5.991553   5.831434
    31  H    5.532473   6.041978   7.559075   7.943412   8.026518
    32  H    5.843505   5.404903   6.585500   6.828585   6.568635
    33  H    5.570406   4.834644   5.750964   5.920070   5.577866
    34  H    5.188741   5.485684   6.995211   7.563992   7.365506
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427906   0.000000
    23  H    2.467459   2.068553   0.000000
    24  H    3.593025   1.011169   2.888152   0.000000
    25  H    3.754454   1.010102   2.231328   1.611682   0.000000
    26  O    2.543303   3.603004   2.711059   3.963311   4.354016
    27  H    3.464585   4.297472   3.531858   4.636587   5.115364
    28  O    3.980785   2.705083   2.921550   3.104068   3.618539
    29  O    8.164519   5.917877   5.913760   6.691731   6.138159
    30  O    6.782005   3.361305   4.962349   3.553788   3.238329
    31  H    8.033338   5.587278   5.873037   6.259946   5.900286
    32  H    7.486656   4.110441   5.480782   4.429046   3.916780
    33  H    6.741862   3.409491   5.042579   3.513278   3.053373
    34  H    7.388674   5.194085   5.068849   6.033954   5.343137
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962414   0.000000
    28  O    2.219463   2.304168   0.000000
    29  O    6.635276   6.555195   5.041418   0.000000
    30  O    6.539961   6.968557   4.755797   5.116680   0.000000
    31  H    6.450133   6.345414   4.633660   0.957129   4.609536
    32  H    7.139477   7.526242   5.312211   4.708388   0.956934
    33  H    6.857356   7.390104   5.278067   5.900474   0.956855
    34  H    6.043730   6.077668   4.568606   0.960505   4.671078
                   31         32         33         34
    31  H    0.000000
    32  H    4.263881   0.000000
    33  H    5.470096   1.525609   0.000000
    34  H    1.498117   4.328343   5.373081   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.60D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.454931   -0.400831   -0.653397
      2          6           0       -1.978723   -1.799035   -0.326290
      3          6           0       -3.077703   -2.725115    0.181219
      4          1           0       -2.641247   -3.687743    0.422663
      5          1           0       -3.843136   -2.904732   -0.566967
      6          1           0       -3.549912   -2.322878    1.072028
      7          7           0       -0.860527   -1.665784    0.614186
      8          1           0       -1.580300   -2.187469   -1.262206
      9          1           0       -0.221247   -2.434750    0.480007
     10          1           0       -1.201055   -1.726786    1.565447
     11          8           0       -3.563622   -0.224697   -1.311842
     12          1           0       -4.026318   -1.039420   -1.520689
     13          8           0       -1.798727    0.581845   -0.345467
     14         29           0        0.021714    0.203346    0.519217
     15         17           0        0.683138    2.402294    0.392144
     16          6           0        2.315174   -0.554445   -1.239301
     17          6           0        2.924435   -0.254943    0.113821
     18          6           0        4.169582   -1.077147    0.416656
     19          1           0        3.944455   -2.140036    0.433191
     20          1           0        4.561873   -0.791303    1.386951
     21          1           0        4.934708   -0.898454   -0.328973
     22          7           0        1.881975   -0.390074    1.145107
     23          1           0        3.188668    0.798954    0.069155
     24          1           0        1.863551   -1.343260    1.482096
     25          1           0        2.142898    0.176711    1.939450
     26          8           0        3.211589   -0.700857   -2.189136
     27          1           0        2.773004   -0.832460   -3.035637
     28          8           0        1.123572   -0.610635   -1.442101
     29          8           0       -1.939530    3.391887   -1.327570
     30          8           0       -0.999075    0.376373    2.697679
     31          1           0       -2.288450    2.513308   -1.177736
     32          1           0       -1.553180    1.150464    2.795011
     33          1           0       -0.477943    0.328189    3.498724
     34          1           0       -1.080231    3.354412   -0.900052
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4699113      0.2874689      0.2498655
 Leave Link  202 at Wed May 26 23:48:10 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1961.8060835485 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2589
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    341.682 Ang**2
 GePol: Cavity volume                                =    361.510 Ang**3
 Leave Link  301 at Wed May 26 23:48:10 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  2.02D-06  NBF=   446
 NBsUse=   444 1.00D-06 EigRej=  9.37D-07 NBFU=   444
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Wed May 26 23:48:11 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed May 26 23:48:11 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.003134   -0.000270   -0.000959 Ang=   0.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995395   -0.094104    0.004907    0.017556 Ang= -11.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.26D-02
 Max alpha theta=  4.939 degrees.
 Max  beta theta=  4.928 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Leave Link  401 at Wed May 26 23:48:13 2021, MaxMem=  4294967296 cpu:        19.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20108763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.00D-15 for   2586.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.72D-15 for   2011   1117.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.44D-15 for   2564.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.16D-09 for   2370   1663.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    484.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.23D-15 for   2011   1117.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    384.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.26D-15 for   2583    476.
 E= -2900.40387445358    
 DIIS: error= 2.14D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40387445358     IErMin= 1 ErrMin= 2.14D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 1.59D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.804 Goal=   None    Shift=    0.000
 Gap=   102.708 Goal=   None    Shift=    0.000
 RMSDP=9.09D-05 MaxDP=8.43D-03              OVMax= 6.77D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.01D-05    CP:  1.00D+00
 E= -2900.40388252364     Delta-E=       -0.000008070056 Rises=F Damp=F
 DIIS: error= 2.28D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40388252364     IErMin= 2 ErrMin= 2.28D-05
 ErrMax= 2.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 1.59D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-01 0.987D+00
 Coeff:      0.130D-01 0.987D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=1.98D-03 DE=-8.07D-06 OVMax= 3.67D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  1.00D+00  1.04D+00
 E= -2900.40388237509     Delta-E=        0.000000148549 Rises=F Damp=F
 DIIS: error= 3.11D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2900.40388252364     IErMin= 2 ErrMin= 2.28D-05
 ErrMax= 3.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 2.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.559D-02 0.553D+00 0.453D+00
 Coeff:     -0.559D-02 0.553D+00 0.453D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.59D-06 MaxDP=3.34D-04 DE= 1.49D-07 OVMax= 2.39D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.49D-06    CP:  1.00D+00  1.06D+00  6.82D-01
 E= -2900.40388299546     Delta-E=       -0.000000620375 Rises=F Damp=F
 DIIS: error= 2.12D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40388299546     IErMin= 4 ErrMin= 2.12D-06
 ErrMax= 2.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-02 0.729D-01 0.986D-01 0.830D+00
 Coeff:     -0.180D-02 0.729D-01 0.986D-01 0.830D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=1.30D-04 DE=-6.20D-07 OVMax= 2.15D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.84D-07    CP:  1.00D+00  1.06D+00  7.26D-01  9.97D-01
 E= -2900.40388299967     Delta-E=       -0.000000004207 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40388299967     IErMin= 4 ErrMin= 2.12D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-09 BMatP= 2.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-03-0.237D-01 0.107D-03 0.376D+00 0.647D+00
 Coeff:     -0.219D-03-0.237D-01 0.107D-03 0.376D+00 0.647D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.24D-07 MaxDP=4.80D-05 DE=-4.21D-09 OVMax= 9.76D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.15D-07    CP:  1.00D+00  1.06D+00  7.34D-01  1.06D+00  7.96D-01
 E= -2900.40388300100     Delta-E=       -0.000000001329 Rises=F Damp=F
 DIIS: error= 7.29D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40388300100     IErMin= 6 ErrMin= 7.29D-07
 ErrMax= 7.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 6.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.134D-01-0.872D-02 0.139D-01 0.184D+00 0.825D+00
 Coeff:      0.103D-03-0.134D-01-0.872D-02 0.139D-01 0.184D+00 0.825D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.86D-07 MaxDP=2.88D-05 DE=-1.33D-09 OVMax= 8.12D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.94D-08    CP:  1.00D+00  1.06D+00  7.40D-01  1.07D+00  8.26D-01
                    CP:  9.57D-01
 E= -2900.40388300114     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 6.69D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40388300114     IErMin= 7 ErrMin= 6.69D-07
 ErrMax= 6.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 4.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.519D-04-0.247D-02-0.247D-02-0.257D-01 0.897D-02 0.277D+00
 Coeff-Com:  0.744D+00
 Coeff:      0.519D-04-0.247D-02-0.247D-02-0.257D-01 0.897D-02 0.277D+00
 Coeff:      0.744D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.48D-05 DE=-1.37D-10 OVMax= 6.66D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.87D-08    CP:  1.00D+00  1.06D+00  7.41D-01  1.08D+00  8.16D-01
                    CP:  1.16D+00  1.06D+00
 E= -2900.40388300147     Delta-E=       -0.000000000333 Rises=F Damp=F
 DIIS: error= 6.08D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40388300147     IErMin= 8 ErrMin= 6.08D-07
 ErrMax= 6.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-11 BMatP= 1.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.817D-05 0.346D-02 0.185D-02-0.193D-01-0.597D-01-0.146D+00
 Coeff-Com:  0.342D+00 0.878D+00
 Coeff:     -0.817D-05 0.346D-02 0.185D-02-0.193D-01-0.597D-01-0.146D+00
 Coeff:      0.342D+00 0.878D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=7.33D-08 MaxDP=5.22D-06 DE=-3.33D-10 OVMax= 8.81D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.15D-08    CP:  1.00D+00  1.06D+00  7.42D-01  1.08D+00  8.43D-01
                    CP:  1.17D+00  1.59D+00  1.14D+00
 E= -2900.40388300148     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 5.47D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40388300148     IErMin= 9 ErrMin= 5.47D-07
 ErrMax= 5.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 9.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.659D-04 0.468D-02 0.369D-02 0.185D-01-0.448D-01-0.398D+00
 Coeff-Com: -0.642D+00 0.416D+00 0.164D+01
 Coeff:     -0.659D-04 0.468D-02 0.369D-02 0.185D-01-0.448D-01-0.398D+00
 Coeff:     -0.642D+00 0.416D+00 0.164D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=1.58D-05 DE=-1.27D-11 OVMax= 2.08D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.10D-08    CP:  1.00D+00  1.06D+00  7.44D-01  1.09D+00  8.47D-01
                    CP:  1.40D+00  2.31D+00  2.55D+00  2.25D+00
 E= -2900.40388300184     Delta-E=       -0.000000000358 Rises=F Damp=F
 DIIS: error= 3.90D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40388300184     IErMin=10 ErrMin= 3.90D-07
 ErrMax= 3.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 6.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.372D-05-0.428D-02-0.245D-02 0.330D-01 0.790D-01 0.148D+00
 Coeff-Com: -0.601D+00-0.118D+01 0.330D+00 0.220D+01
 Coeff:      0.372D-05-0.428D-02-0.245D-02 0.330D-01 0.790D-01 0.148D+00
 Coeff:     -0.601D+00-0.118D+01 0.330D+00 0.220D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.90D-07 MaxDP=3.01D-05 DE=-3.58D-10 OVMax= 3.86D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  1.00D+00  1.06D+00  7.49D-01  1.10D+00  8.70D-01
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2900.40388300200     Delta-E=       -0.000000000160 Rises=F Damp=F
 DIIS: error= 9.57D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40388300200     IErMin=11 ErrMin= 9.57D-08
 ErrMax= 9.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-12 BMatP= 3.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.238D-02-0.159D-02 0.107D-01 0.377D-01 0.117D+00
 Coeff-Com: -0.136D+00-0.555D+00-0.115D+00 0.890D+00 0.755D+00
 Coeff:      0.112D-04-0.238D-02-0.159D-02 0.107D-01 0.377D-01 0.117D+00
 Coeff:     -0.136D+00-0.555D+00-0.115D+00 0.890D+00 0.755D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=4.88D-08 MaxDP=4.56D-06 DE=-1.60D-10 OVMax= 6.98D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.00D+00  1.06D+00  7.50D-01  1.10D+00  8.80D-01
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.57D+00
                    CP:  1.23D+00
 E= -2900.40388300214     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 4.13D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40388300214     IErMin=12 ErrMin= 4.13D-08
 ErrMax= 4.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 5.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-05-0.638D-04-0.199D-03-0.315D-02-0.225D-02 0.177D-01
 Coeff-Com:  0.950D-01 0.927D-02-0.109D+00-0.138D+00 0.339D+00 0.793D+00
 Coeff:      0.409D-05-0.638D-04-0.199D-03-0.315D-02-0.225D-02 0.177D-01
 Coeff:      0.950D-01 0.927D-02-0.109D+00-0.138D+00 0.339D+00 0.793D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=1.37D-06 DE=-1.36D-10 OVMax= 1.75D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.96D-09    CP:  1.00D+00  1.06D+00  7.50D-01  1.10D+00  8.83D-01
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.29D+00  1.13D+00
 E= -2900.40388300195     Delta-E=        0.000000000189 Rises=F Damp=F
 DIIS: error= 2.50D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2900.40388300214     IErMin=13 ErrMin= 2.50D-08
 ErrMax= 2.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-13 BMatP= 1.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-05 0.558D-03 0.304D-03-0.345D-02-0.989D-02-0.233D-01
 Coeff-Com:  0.675D-01 0.114D+00 0.160D-01-0.261D+00-0.729D-01 0.212D+00
 Coeff-Com:  0.959D+00
 Coeff:     -0.143D-05 0.558D-03 0.304D-03-0.345D-02-0.989D-02-0.233D-01
 Coeff:      0.675D-01 0.114D+00 0.160D-01-0.261D+00-0.729D-01 0.212D+00
 Coeff:      0.959D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=7.79D-09 MaxDP=6.90D-07 DE= 1.89D-10 OVMax= 4.99D-07

 Error on total polarization charges =  0.01427
 SCF Done:  E(UBHandHLYP) =  -2900.40388300     A.U. after   13 cycles
            NFock= 13  Conv=0.78D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890739854759D+03 PE=-1.079003453615D+04 EE= 3.037084714842D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Wed May 26 23:51:09 2021, MaxMem=  4294967296 cpu:      2783.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   444
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    444 NOA=    81 NOB=    80 NVA=   363 NVB=   364

 **** Warning!!: The largest alpha MO coefficient is  0.14556318D+03


 **** Warning!!: The largest beta MO coefficient is  0.14433226D+03

 Leave Link  801 at Wed May 26 23:51:09 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Wed May 26 23:51:09 2021, MaxMem=  4294967296 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed May 26 23:51:10 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed May 26 23:58:29 2021, MaxMem=  4294967296 cpu:      6994.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966064 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.85D-14 1.00D-09 XBig12= 1.25D+02 2.12D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.85D-14 1.00D-09 XBig12= 1.12D+01 4.00D-01.
    102 vectors produced by pass  2 Test12= 5.85D-14 1.00D-09 XBig12= 2.37D-01 9.36D-02.
    102 vectors produced by pass  3 Test12= 5.85D-14 1.00D-09 XBig12= 2.71D-03 3.79D-03.
    102 vectors produced by pass  4 Test12= 5.85D-14 1.00D-09 XBig12= 2.75D-05 6.00D-04.
    102 vectors produced by pass  5 Test12= 5.85D-14 1.00D-09 XBig12= 2.42D-07 2.64D-05.
     99 vectors produced by pass  6 Test12= 5.85D-14 1.00D-09 XBig12= 2.31D-09 2.59D-06.
     34 vectors produced by pass  7 Test12= 5.85D-14 1.00D-09 XBig12= 2.14D-11 2.54D-07.
      3 vectors produced by pass  8 Test12= 5.85D-14 1.00D-09 XBig12= 1.47D-13 1.54D-08.
      2 vectors produced by pass  9 Test12= 5.85D-14 1.00D-09 XBig12= 3.29D-15 2.66D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 27 00:30:52 2021, MaxMem=  4294967296 cpu:     31024.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Thu May 27 00:31:05 2021, MaxMem=  4294967296 cpu:       202.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 27 00:31:05 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 27 00:36:26 2021, MaxMem=  4294967296 cpu:      5137.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.13797354D-03-7.24469320D+00 2.42416115D+00
 Polarizability= 1.89896341D+02 7.93116133D+00 1.74856771D+02
                 7.82069975D+00 1.82420844D+00 1.59588390D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000233588    0.000190071   -0.000444615
      2        6           0.000100223   -0.000172079    0.000225340
      3        6          -0.000461585   -0.000099297   -0.000122662
      4        1           0.000017453   -0.000059851   -0.000028870
      5        1           0.000014795    0.000061800   -0.000334948
      6        1          -0.000258215   -0.000099353    0.000180985
      7        7          -0.000050797   -0.000091096    0.000122547
      8        1           0.000036709   -0.000061186    0.000054742
      9        1           0.000024415    0.000179193    0.000145436
     10        1           0.000244127   -0.000112976    0.000066896
     11        8          -0.000064470    0.000135422    0.000210176
     12        1           0.000173184    0.000087825    0.000010733
     13        8          -0.000155230   -0.000152890   -0.000066861
     14       29           0.000018521   -0.000040832    0.000173881
     15       17           0.000145554   -0.000217923   -0.000118949
     16        6           0.000029774   -0.000039961   -0.000107213
     17        6           0.000036738    0.000043269   -0.000002481
     18        6          -0.000010690   -0.000003339   -0.000020122
     19        1          -0.000009490    0.000000304    0.000000176
     20        1           0.000008221    0.000012060   -0.000007983
     21        1           0.000000708    0.000004127   -0.000008588
     22        7           0.000060824    0.000030797   -0.000106694
     23        1           0.000060176    0.000032404   -0.000029552
     24        1           0.000006395   -0.000041883    0.000079446
     25        1          -0.000136356   -0.000082262    0.000043391
     26        8           0.000045152    0.000048055    0.000038266
     27        1          -0.000032408   -0.000013486   -0.000031735
     28        8           0.000075231    0.000027112    0.000080829
     29        8           0.000098410   -0.000028365   -0.000071700
     30        8          -0.000133388    0.000067070    0.000079736
     31        1          -0.000131236    0.000044325   -0.000014569
     32        1           0.000034377    0.000020224   -0.000064494
     33        1           0.000075546    0.000010180   -0.000082257
     34        1          -0.000096256    0.000322540    0.000151714
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000461585 RMS     0.000125152
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 27 00:36:27 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000828530 RMS     0.000142028
 Search for a local minimum.
 Step number  17 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14203D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  1  0  0  0  0  0 -1  0 -1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00002   0.00033   0.00043   0.00129   0.00178
     Eigenvalues ---    0.00195   0.00205   0.00226   0.00260   0.00272
     Eigenvalues ---    0.00339   0.00477   0.00617   0.00928   0.01024
     Eigenvalues ---    0.01152   0.01307   0.01357   0.01563   0.01699
     Eigenvalues ---    0.01839   0.01941   0.02288   0.02726   0.02826
     Eigenvalues ---    0.03057   0.03077   0.03315   0.03623   0.03855
     Eigenvalues ---    0.03972   0.03997   0.04258   0.04615   0.04730
     Eigenvalues ---    0.04764   0.04865   0.04892   0.05012   0.05074
     Eigenvalues ---    0.05430   0.05773   0.05994   0.06290   0.06400
     Eigenvalues ---    0.06746   0.07367   0.08464   0.09951   0.10625
     Eigenvalues ---    0.13028   0.13367   0.13667   0.14366   0.15621
     Eigenvalues ---    0.15780   0.15968   0.16259   0.16867   0.17553
     Eigenvalues ---    0.17834   0.19838   0.20724   0.23868   0.24311
     Eigenvalues ---    0.25951   0.30036   0.30157   0.30291   0.31350
     Eigenvalues ---    0.33975   0.34252   0.35591   0.35906   0.36019
     Eigenvalues ---    0.36179   0.36190   0.36328   0.36603   0.36964
     Eigenvalues ---    0.37269   0.42344   0.47107   0.47765   0.48168
     Eigenvalues ---    0.48714   0.51122   0.55279   0.55780   0.56036
     Eigenvalues ---    0.57069   0.57493   0.57725   0.60214   0.81058
     Eigenvalues ---    0.90647
 Eigenvalue     1 is  -2.45D-05 should be greater than     0.000000 Eigenvector:
                          D41       D43       D42       D54       D55
   1                    0.37730   0.37512   0.36760   0.35683   0.34224
                          D53       D77       A68       D51       D52
   1                    0.34030  -0.32567   0.08779  -0.07978  -0.07139
 RFO step:  Lambda=-2.99211123D-04 EMin=-2.44933155D-05
 Quintic linear search produced a step of  0.01774.
 Iteration  1 RMS(Cart)=  0.08954705 RMS(Int)=  0.02024226
 Iteration  2 RMS(Cart)=  0.05279136 RMS(Int)=  0.00151607
 Iteration  3 RMS(Cart)=  0.00251408 RMS(Int)=  0.00015120
 Iteration  4 RMS(Cart)=  0.00000489 RMS(Int)=  0.00015116
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015116
 ITry= 1 IFail=0 DXMaxC= 9.24D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85889   0.00038   0.00000   0.00217   0.00241   2.86130
    R2        2.45938  -0.00006   0.00000  -0.00039  -0.00039   2.45899
    R3        2.30754  -0.00019   0.00000  -0.00004   0.00024   2.30778
    R4        2.88017   0.00068   0.00000   0.00123   0.00123   2.88140
    R5        2.77257   0.00045   0.00000   0.00050   0.00039   2.77296
    R6        2.05760  -0.00003   0.00000   0.00032   0.00032   2.05792
    R7        2.04880   0.00006   0.00000   0.00016   0.00016   2.04896
    R8        2.05097   0.00025   0.00000   0.00093   0.00093   2.05190
    R9        2.05130   0.00025   0.00000   0.00050   0.00050   2.05180
   R10        1.90665  -0.00020   0.00000   0.00019   0.00019   1.90684
   R11        1.91281  -0.00002   0.00000   0.00000   0.00004   1.91284
   R12        3.90996   0.00018   0.00000   0.00221   0.00202   3.91198
   R13        4.52984   0.00000   0.00000   0.03298   0.03291   4.56275
   R14        1.81402  -0.00017   0.00000  -0.00039  -0.00039   1.81363
   R15        3.87506  -0.00012   0.00001   0.00956   0.00959   3.88465
   R16        4.34596   0.00009  -0.00001   0.00088   0.00088   4.34683
   R17        3.87484   0.00005   0.00000   0.00286   0.00286   3.87770
   R18        4.55798  -0.00007  -0.00001  -0.02975  -0.02978   4.52821
   R19        4.50602   0.00030   0.00002   0.06857   0.06858   4.57461
   R20        2.86082   0.00000   0.00000   0.00012   0.00012   2.86094
   R21        2.48352   0.00000   0.00000   0.00014   0.00014   2.48366
   R22        2.28665  -0.00007   0.00000  -0.00018  -0.00018   2.28647
   R23        2.87718  -0.00002   0.00000  -0.00001  -0.00001   2.87717
   R24        2.78280   0.00024   0.00000   0.00081   0.00081   2.78361
   R25        2.05495   0.00005   0.00000  -0.00021  -0.00021   2.05475
   R26        2.05337   0.00000   0.00000  -0.00015  -0.00015   2.05322
   R27        2.05022  -0.00001   0.00000  -0.00006  -0.00006   2.05016
   R28        2.04694   0.00001   0.00000   0.00004   0.00004   2.04698
   R29        1.91083   0.00004   0.00000  -0.00027  -0.00027   1.91056
   R30        1.90882  -0.00002   0.00000   0.00027   0.00027   1.90909
   R31        1.81870   0.00004   0.00000   0.00003   0.00003   1.81873
   R32        1.80871   0.00006   0.00000   0.00100   0.00101   1.80972
   R33        1.81509   0.00007   0.00000  -0.00134  -0.00134   1.81375
   R34        1.80834  -0.00001   0.00000   0.00010   0.00010   1.80844
   R35        1.80819  -0.00004   0.00000  -0.00009  -0.00009   1.80811
    A1        2.09743   0.00035   0.00000   0.00414   0.00421   2.10164
    A2        2.11774   0.00006   0.00000  -0.00375  -0.00389   2.11385
    A3        2.06743  -0.00040   0.00000  -0.00028  -0.00022   2.06721
    A4        1.98952   0.00001   0.00000   0.00452   0.00465   1.99417
    A5        1.86979  -0.00025   0.00000  -0.00282  -0.00320   1.86659
    A6        1.83282   0.00006   0.00000  -0.00071  -0.00065   1.83217
    A7        1.97282   0.00054   0.00000   0.00561   0.00577   1.97860
    A8        1.91060  -0.00025   0.00000  -0.00089  -0.00096   1.90964
    A9        1.88021  -0.00015   0.00000  -0.00681  -0.00677   1.87344
   A10        1.90009  -0.00006   0.00000  -0.00013  -0.00013   1.89996
   A11        1.96010  -0.00032   0.00000  -0.00315  -0.00315   1.95694
   A12        1.94097   0.00040   0.00000   0.00332   0.00332   1.94429
   A13        1.86554   0.00006   0.00000  -0.00166  -0.00167   1.86387
   A14        1.89798  -0.00012   0.00000  -0.00114  -0.00114   1.89684
   A15        1.89679   0.00002   0.00000   0.00258   0.00258   1.89937
   A16        1.90544  -0.00005   0.00000  -0.00294  -0.00264   1.90280
   A17        1.91828   0.00015   0.00000   0.00508   0.00519   1.92347
   A18        1.95800   0.00004   0.00000  -0.00806  -0.00863   1.94937
   A19        1.86733  -0.00001   0.00000  -0.00182  -0.00194   1.86539
   A20        1.99569  -0.00006   0.00000   0.00147   0.00148   1.99717
   A21        1.81422  -0.00006   0.00000   0.00740   0.00762   1.82184
   A22        1.94193   0.00003   0.00000  -0.01601  -0.01626   1.92567
   A23        1.98868  -0.00002   0.00000   0.00084   0.00084   1.98952
   A24        2.02069   0.00017   0.00000  -0.00301  -0.00344   2.01725
   A25        1.37715  -0.00002   0.00000  -0.00442  -0.00453   1.37262
   A26        1.68242   0.00005   0.00001   0.00652   0.00630   1.68872
   A27        1.41303  -0.00001   0.00000   0.00871   0.00859   1.42163
   A28        1.62636   0.00007  -0.00001   0.00157   0.00176   1.62812
   A29        1.56269   0.00005  -0.00001  -0.02233  -0.02226   1.54043
   A30        1.60346  -0.00009   0.00000  -0.00476  -0.00487   1.59859
   A31        1.67401  -0.00003   0.00000   0.00116   0.00117   1.67518
   A32        1.70018   0.00012   0.00000   0.04136   0.04133   1.74152
   A33        1.77118   0.00083  -0.00010   0.03732   0.03724   1.80842
   A34        1.97526   0.00008   0.00000  -0.00013  -0.00013   1.97513
   A35        2.15952  -0.00011   0.00000   0.00047   0.00047   2.16000
   A36        2.14765   0.00003   0.00000  -0.00029  -0.00029   2.14737
   A37        1.98239  -0.00003   0.00000  -0.00213  -0.00213   1.98026
   A38        1.89959   0.00002   0.00000   0.00182   0.00182   1.90141
   A39        1.82638  -0.00003   0.00000   0.00023   0.00023   1.82661
   A40        1.97152   0.00002   0.00000  -0.00010  -0.00010   1.97142
   A41        1.91009   0.00000   0.00000  -0.00007  -0.00007   1.91002
   A42        1.86472   0.00002   0.00000   0.00040   0.00040   1.86512
   A43        1.94103  -0.00001   0.00000  -0.00028  -0.00028   1.94075
   A44        1.90849   0.00000   0.00000   0.00028   0.00028   1.90877
   A45        1.93015  -0.00001   0.00000  -0.00048  -0.00048   1.92967
   A46        1.89550   0.00001   0.00000   0.00058   0.00058   1.89608
   A47        1.89462   0.00001   0.00000  -0.00023  -0.00023   1.89439
   A48        1.89310   0.00000   0.00000   0.00015   0.00015   1.89326
   A49        1.98440  -0.00012   0.00000   0.00124   0.00125   1.98565
   A50        1.93693   0.00003   0.00000   0.00156   0.00154   1.93847
   A51        1.88809   0.00002   0.00000  -0.00188  -0.00188   1.88621
   A52        1.91006   0.00008   0.00000   0.00063   0.00063   1.91069
   A53        1.89270   0.00007   0.00000   0.00012   0.00012   1.89283
   A54        1.84582  -0.00007   0.00000  -0.00198  -0.00198   1.84383
   A55        1.91781  -0.00003   0.00000  -0.00041  -0.00041   1.91740
   A56        1.79327   0.00021  -0.00001  -0.00074  -0.00075   1.79252
   A57        1.09967   0.00002   0.00000   0.00308   0.00306   1.10273
   A58        2.35886   0.00002  -0.00001   0.00256   0.00230   2.36116
   A59        1.97919  -0.00005   0.00001   0.01329   0.01357   1.99276
   A60        1.97681  -0.00001   0.00000  -0.00659  -0.00671   1.97010
   A61        2.12000  -0.00011   0.00000  -0.02766  -0.02783   2.09216
   A62        1.84518   0.00006   0.00000   0.00075   0.00015   1.84533
   A63        3.00351   0.00005  -0.00001  -0.00285  -0.00277   3.00074
   A64        3.05957   0.00003   0.00000   0.00210   0.00177   3.06134
   A65        2.74011   0.00019  -0.00008  -0.06819  -0.06827   2.67184
   A66        3.08533  -0.00004   0.00001   0.01311   0.01304   3.09837
   A67        3.00488  -0.00018   0.00000  -0.01786  -0.01797   2.98690
   A68        3.07502   0.00012   0.00004   0.07445   0.07449   3.14951
    D1       -0.76835   0.00037   0.00002   0.04156   0.04160  -0.72675
    D2       -2.96446  -0.00014   0.00002   0.03328   0.03328  -2.93118
    D3        1.32266   0.00011   0.00002   0.04255   0.04261   1.36528
    D4        2.41073   0.00038   0.00002   0.03811   0.03811   2.44885
    D5        0.21463  -0.00013   0.00002   0.02982   0.02979   0.24442
    D6       -1.78144   0.00012   0.00002   0.03910   0.03913  -1.74231
    D7        0.03555  -0.00007   0.00000   0.00123   0.00122   0.03677
    D8        3.14072  -0.00007   0.00000   0.00451   0.00453  -3.13793
    D9        0.06756   0.00015   0.00000   0.00777   0.00786   0.07543
   D10       -3.03716   0.00014   0.00000   0.00428   0.00435  -3.03281
   D11       -3.10629  -0.00012   0.00000   0.00125   0.00136  -3.10493
   D12        1.11453   0.00003   0.00000   0.00531   0.00542   1.11995
   D13       -1.01545  -0.00006   0.00000   0.00181   0.00192  -1.01354
   D14       -0.96557  -0.00002   0.00000   0.00551   0.00541  -0.96016
   D15       -3.02793   0.00014   0.00000   0.00957   0.00946  -3.01846
   D16        1.12527   0.00004   0.00000   0.00606   0.00596   1.13123
   D17        1.13029  -0.00004   0.00000  -0.00008  -0.00008   1.13021
   D18       -0.93207   0.00012   0.00000   0.00398   0.00397  -0.92810
   D19       -3.06206   0.00003   0.00000   0.00047   0.00047  -3.06158
   D20       -2.61058   0.00016  -0.00003  -0.04473  -0.04471  -2.65529
   D21        1.62947   0.00010  -0.00003  -0.04373  -0.04380   1.58567
   D22       -0.37977   0.00006  -0.00003  -0.05122  -0.05126  -0.43104
   D23        1.46655  -0.00004  -0.00003  -0.05235  -0.05234   1.41421
   D24       -0.57659  -0.00009  -0.00003  -0.05134  -0.05143  -0.62801
   D25       -2.58583  -0.00014  -0.00003  -0.05883  -0.05889  -2.64473
   D26       -0.64661   0.00004  -0.00003  -0.05007  -0.05008  -0.69669
   D27       -2.68975  -0.00001  -0.00003  -0.04907  -0.04917  -2.73892
   D28        1.58419  -0.00005  -0.00003  -0.05655  -0.05663   1.52756
   D29       -1.94854  -0.00001  -0.00002  -0.01506  -0.01452  -1.96306
   D30        2.26784  -0.00003  -0.00002  -0.01325  -0.01306   2.25478
   D31        0.15018   0.00007  -0.00002  -0.01783  -0.01773   0.13245
   D32        0.33728   0.00004   0.00003   0.04454   0.04459   0.38186
   D33       -2.66760   0.00021   0.00002   0.06240   0.06256  -2.60504
   D34        1.93091   0.00009   0.00002   0.02048   0.02061   1.95152
   D35        2.51922  -0.00005   0.00003   0.03495   0.03502   2.55424
   D36       -0.48565   0.00013   0.00002   0.05281   0.05299  -0.43266
   D37       -2.17033   0.00001   0.00002   0.01089   0.01105  -2.15929
   D38       -1.73441  -0.00013   0.00003   0.03812   0.03823  -1.69618
   D39        1.54390   0.00005   0.00002   0.05598   0.05620   1.60010
   D40       -0.14078  -0.00007   0.00002   0.01406   0.01426  -0.12652
   D41        0.19757   0.00021   0.00015   0.33104   0.33063   0.52820
   D42        2.38949   0.00014   0.00015   0.31771   0.31736   2.70685
   D43       -1.83666   0.00004   0.00015   0.32356   0.32332  -1.51334
   D44       -0.14025  -0.00008   0.00002   0.01612   0.01610  -0.12415
   D45        1.54722  -0.00007   0.00003   0.00834   0.00821   1.55543
   D46       -2.14218   0.00003   0.00003   0.05193   0.05224  -2.08994
   D47       -0.22763  -0.00012  -0.00002  -0.02983  -0.02995  -0.25758
   D48        2.97022  -0.00007  -0.00003  -0.04294  -0.04299   2.92723
   D49       -1.63924  -0.00010  -0.00002  -0.04301  -0.04306  -1.68230
   D50        1.73314  -0.00006  -0.00003  -0.04785  -0.04780   1.68534
   D51       -0.37564  -0.00006  -0.00004  -0.04671  -0.04663  -0.42227
   D52       -2.42170  -0.00006  -0.00004  -0.05044  -0.05041  -2.47210
   D53       -0.13339   0.00014   0.00013   0.28913   0.28979   0.15639
   D54        2.87703  -0.00003   0.00014   0.27022   0.27084  -3.13532
   D55       -1.70179   0.00008   0.00014   0.31138   0.31196  -1.38983
   D56        1.99208   0.00007  -0.00002  -0.01807  -0.01812   1.97396
   D57       -0.17012   0.00004  -0.00002  -0.02107  -0.02113  -0.19125
   D58       -2.18767   0.00010  -0.00002  -0.01845  -0.01849  -2.20616
   D59       -1.18644   0.00005  -0.00001  -0.00213  -0.00222  -1.18866
   D60        2.93454   0.00001  -0.00001  -0.00512  -0.00523   2.92931
   D61        0.91699   0.00007  -0.00001  -0.00250  -0.00259   0.91440
   D62       -2.86566   0.00008  -0.00002  -0.00460  -0.00459  -2.87025
   D63        1.25532   0.00005  -0.00002  -0.00760  -0.00760   1.24772
   D64       -0.76223   0.00011  -0.00002  -0.00498  -0.00496  -0.76719
   D65        0.06458   0.00003  -0.00001  -0.00711  -0.00713   0.05745
   D66       -2.20999   0.00000   0.00000  -0.01240  -0.01215  -2.22214
   D67        1.84775   0.00003   0.00000   0.02167   0.02168   1.86943
   D68        1.44057   0.00000  -0.00001  -0.00780  -0.00819   1.43238
   D69       -0.83400  -0.00003   0.00000  -0.01309  -0.01321  -0.84721
   D70       -3.05944   0.00000   0.00000   0.02098   0.02062  -3.03882
   D71        3.06639   0.00008  -0.00002  -0.00852  -0.00874   3.05765
   D72        0.79182   0.00005  -0.00001  -0.01382  -0.01376   0.77806
   D73       -1.43362   0.00008  -0.00001   0.02025   0.02007  -1.41355
   D74       -1.59939   0.00000  -0.00002  -0.00865  -0.00891  -1.60830
   D75        2.40922  -0.00003  -0.00001  -0.01395  -0.01393   2.39529
   D76        0.18378  -0.00001  -0.00001   0.02012   0.01990   0.20368
   D77        0.13181   0.00009  -0.00012  -0.26863  -0.26875  -0.13694
   D78       -0.72317   0.00001   0.00001  -0.00231  -0.00230  -0.72547
   D79       -2.93578  -0.00001   0.00001  -0.00203  -0.00202  -2.93781
   D80        1.35904  -0.00003   0.00001  -0.00340  -0.00339   1.35565
   D81        2.45906   0.00004   0.00001  -0.00392  -0.00391   2.45515
   D82        0.24645   0.00002   0.00001  -0.00364  -0.00364   0.24281
   D83       -1.74192   0.00000   0.00000  -0.00501  -0.00500  -1.74692
   D84       -3.07820  -0.00001   0.00000  -0.00254  -0.00254  -3.08074
   D85        0.02307  -0.00005   0.00000  -0.00092  -0.00092   0.02215
   D86       -1.07287  -0.00003   0.00000   0.00442   0.00442  -1.06845
   D87        3.11709  -0.00003   0.00000   0.00368   0.00369   3.12078
   D88        1.03359  -0.00003   0.00000   0.00362   0.00362   1.03721
   D89        1.10148  -0.00001   0.00000   0.00508   0.00509   1.10657
   D90       -0.99174  -0.00002   0.00000   0.00435   0.00436  -0.98739
   D91       -3.07525  -0.00001   0.00000   0.00429   0.00429  -3.07096
   D92       -3.10662   0.00003   0.00000   0.00547   0.00547  -3.10115
   D93        1.08334   0.00002   0.00000   0.00474   0.00474   1.08808
   D94       -1.00017   0.00002   0.00000   0.00467   0.00468  -0.99549
   D95       -0.60973   0.00002   0.00001   0.00381   0.00382  -0.60591
   D96        1.56698   0.00003   0.00001   0.00726   0.00726   1.57424
   D97       -2.71056   0.00003   0.00001   0.00531   0.00531  -2.70525
   D98       -2.82856   0.00003   0.00001   0.00525   0.00526  -2.82330
   D99       -0.65185   0.00004   0.00001   0.00870   0.00870  -0.64315
   D100       1.35379   0.00004   0.00001   0.00675   0.00675   1.36055
   D101       1.35342   0.00001   0.00001   0.00513   0.00514   1.35856
   D102      -2.75306   0.00001   0.00001   0.00858   0.00858  -2.74447
   D103      -0.74741   0.00001   0.00001   0.00663   0.00663  -0.74078
         Item               Value     Threshold  Converged?
 Maximum Force            0.000829     0.000450     NO 
 RMS     Force            0.000142     0.000300     YES
 Maximum Displacement     0.924050     0.001800     NO 
 RMS     Displacement     0.136734     0.001200     NO 
 Predicted change in Energy=-2.603591D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 27 00:36:27 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.188403    0.638778   -0.996746
      2          6           0       -2.208713   -0.874212   -1.052010
      3          6           0       -3.601588   -1.486146   -0.950188
      4          1           0       -3.511396   -2.566594   -0.961255
      5          1           0       -4.229935   -1.215166   -1.793248
      6          1           0       -4.099121   -1.188082   -0.032304
      7          7           0       -1.285810   -1.352502   -0.016291
      8          1           0       -1.772206   -1.126430   -2.017294
      9          1           0       -0.918152   -2.250628   -0.292684
     10          1           0       -1.780946   -1.493216    0.855291
     11          8           0       -3.081328    1.333513   -1.639596
     12          1           0       -3.734891    0.800511   -2.097688
     13          8           0       -1.319088    1.236174   -0.381278
     14         29           0        0.157418    0.061433    0.434622
     15         17           0        1.512585    1.859922    0.903758
     16          6           0        2.266366   -0.994548   -1.405588
     17          6           0        2.783072   -1.253336   -0.006275
     18          6           0        3.648152   -2.501782    0.099212
     19          1           0        3.088095   -3.392003   -0.173483
     20          1           0        3.998252   -2.611621    1.120175
     21          1           0        4.509769   -2.423791   -0.552622
     22          7           0        1.645538   -1.261906    0.929539
     23          1           0        3.381344   -0.377356    0.232486
     24          1           0        1.283277   -2.202268    1.011140
     25          1           0        1.986417   -1.020511    1.849390
     26          8           0        3.167955   -1.208905   -2.337554
     27          1           0        2.807881   -0.978722   -3.199897
     28          8           0        1.151698   -0.590378   -1.646687
     29          8           0       -0.707886    4.184100    0.134011
     30          8           0       -1.048508    0.110786    2.504692
     31          1           0       -1.216932    3.436020   -0.179618
     32          1           0       -1.314533    0.994083    2.759334
     33          1           0       -0.665158   -0.280887    3.288989
     34          1           0        0.098172    3.772089    0.452958
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514135   0.000000
     3  C    2.552364   1.524773   0.000000
     4  H    3.467849   2.137610   1.084262   0.000000
     5  H    2.870431   2.179683   1.085818   1.742087   0.000000
     6  H    2.813967   2.170705   1.085768   1.763141   1.766003
     7  N    2.396072   1.467387   2.500570   2.705589   3.441556
     8  H    2.081033   1.089002   2.148197   2.492804   2.469514
     9  H    3.233869   2.033875   2.866631   2.696616   3.780447
    10  H    2.853324   2.050353   2.564086   2.728816   3.617957
    11  O    1.301241   2.445560   2.948971   3.981952   2.799763
    12  H    1.905218   2.495467   2.561899   3.560733   2.097786
    13  O    1.221225   2.386428   3.597845   4.427598   4.059033
    14  Cu   2.808027   2.946876   4.294511   4.723896   5.083500
    15  Cl   4.335945   5.014835   6.386552   6.950734   7.050286
    16  C    4.762339   4.490639   5.906094   6.004274   6.511596
    17  C    5.410793   5.114217   6.458255   6.500535   7.237195
    18  C    6.717858   6.186855   7.395370   7.237951   8.203721
    19  H    6.690769   5.930199   6.999102   6.697401   7.804859
    20  H    7.302133   6.801719   7.956800   7.792894   8.839749
    21  H    7.378488   6.912929   8.175044   8.032836   8.909677
    22  N    4.692789   4.351102   5.578170   5.645466   6.475873
    23  H    5.793584   5.757215   7.168645   7.329914   7.920674
    24  H    4.914846   4.267823   5.312396   5.197304   6.263742
    25  H    5.318163   5.102808   6.267396   6.365222   7.207616
    26  O    5.822565   5.538339   6.915805   6.953506   7.417889
    27  H    5.695001   5.458073   6.811753   6.889567   7.180907
    28  O    3.617944   3.424407   4.886843   5.110743   5.419761
    29  O    4.004978   5.407924   6.457607   7.391288   6.728389
    30  O    3.719974   3.868647   4.583078   5.024637   5.509257
    31  H    3.071809   4.508081   5.523412   6.473553   5.771959
    32  H    3.872728   4.337790   5.014250   5.598876   5.840064
    33  H    4.640429   4.645306   5.295837   5.602687   6.277710
    34  H    4.140979   5.401366   6.580735   7.430201   6.975002
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.818157   0.000000
     8  H    3.059170   2.071642   0.000000
     9  H    3.363832   1.009057   2.228791   0.000000
    10  H    2.500973   1.012233   2.895920   1.623555   0.000000
    11  O    3.158755   3.615754   2.812077   4.397678   3.988214
    12  H    2.890152   3.868549   2.751672   4.527859   4.218906
    13  O    3.705048   2.614491   2.909254   3.510895   3.031828
    14  Cu   4.460654   2.070130   3.338616   2.651688   2.520149
    15  Cl   6.454284   4.358574   5.314198   4.923065   4.700344
    16  C    6.514814   3.830957   4.086765   3.599646   4.662723
    17  C    6.882551   4.070102   4.981050   3.843914   4.650817
    18  C    7.858966   5.067363   5.979254   4.589967   5.573506
    19  H    7.518862   4.828594   5.670537   4.167369   5.326475
    20  H    8.301935   5.549616   6.734069   5.128110   5.892378
    21  H    8.712674   5.918111   6.579637   5.436899   6.513162
    22  N    5.825092   3.081493   4.514770   3.007308   3.435085
    23  H    7.528927   4.774424   5.672891   4.719175   5.318107
    24  H    5.575622   2.894465   4.434503   2.559020   3.149049
    25  H    6.372020   3.781330   5.393488   3.812898   3.924884
    26  O    7.623976   5.024430   4.951218   4.686464   5.896330
    27  H    7.601590   5.199362   4.732607   4.894176   6.145453
    28  O    5.525811   3.029928   2.995650   2.978931   3.959218
    29  O    6.355193   5.568711   5.827746   6.452286   5.822681
    30  O    4.174884   2.924531   4.743712   3.663138   2.414501
    31  H    5.450783   4.791801   4.949882   5.695613   5.068186
    32  H    4.506553   3.634746   5.246162   4.472144   3.166951
    33  H    4.862725   3.529652   5.486086   4.095396   2.938982
    34  H    6.515831   5.328886   5.796201   6.153211   5.605033
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959732   0.000000
    13  O    2.167562   2.995324   0.000000
    14  Cu   4.050931   4.702010   2.055670   0.000000
    15  Cl   5.277290   6.137347   3.171553   2.300246   0.000000
    16  C    5.837162   6.302089   4.345205   2.991510   3.748235
    17  C    6.614432   7.146757   4.813107   2.969354   3.483485
    18  C    7.938441   8.380981   6.235115   4.343708   4.922642
    19  H    7.908335   8.236072   6.394252   4.569998   5.587969
    20  H    8.561592   9.044268   6.733051   4.729398   5.120554
    21  H    8.539531   8.986533   6.884785   5.108224   5.427187
    22  N    5.973266   6.508969   4.092389   2.051991   3.124764
    23  H    6.942470   7.580097   5.007418   3.259922   2.991367
    24  H    6.211113   6.622953   4.531447   2.593120   4.070073
    25  H    6.587602   7.185326   4.582016   2.552922   3.068490
    26  O    6.782667   7.193370   5.471652   4.285096   4.760678
    27  H    6.516422   6.869382   5.466466   4.616991   5.155160
    28  O    4.649722   5.100659   3.323000   2.396935   3.555134
    29  O    4.111539   5.058845   3.054400   4.223209   3.305269
    30  O    4.775201   5.373479   3.109427   2.396223   3.490223
    31  H    3.166708   4.118861   2.211431   3.695127   3.332874
    32  H    4.752616   5.430125   3.149932   2.905299   3.490764
    33  H    5.721460   6.293566   4.024917   2.990188   3.874913
    34  H    4.520470   5.479821   3.022490   3.711174   2.420778
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513946   0.000000
    18  C    2.538801   1.522534   0.000000
    19  H    2.817997   2.166770   1.086517   0.000000
    20  H    3.463211   2.142543   1.084896   1.763783   0.000000
    21  H    2.793410   2.156373   1.083214   1.761344   1.759312
    22  N    2.430993   1.473025   2.497439   2.799097   2.719069
    23  H    2.075424   1.087326   2.145259   3.055962   2.482037
    24  H    2.875000   2.045724   2.552246   2.464989   2.747825
    25  H    3.267098   2.032820   2.831722   3.306007   2.666620
    26  O    1.314295   2.363254   2.799990   3.074978   3.822681
    27  H    1.874309   3.205503   3.729596   3.880931   4.769314
    28  O    1.209946   2.406625   3.596375   3.710669   4.454640
    29  O    6.167247   6.463139   7.979806   8.479466   8.324786
    30  O    5.244087   4.779831   5.888164   6.045961   5.898997
    31  H    5.767694   6.166047   7.681425   8.071876   8.090832
    32  H    5.841581   5.430455   6.627637   6.871848   6.626735
    33  H    5.580520   4.867721   5.806178   5.979521   5.646545
    34  H    5.556625   5.716159   7.217268   7.788214   7.510496
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427915   0.000000
    23  H    2.465286   2.069138   0.000000
    24  H    3.592307   1.011025   2.887644   0.000000
    25  H    3.755817   1.010246   2.230213   1.610471   0.000000
    26  O    2.542124   3.604783   2.709633   3.968946   4.354541
    27  H    3.463049   4.299241   3.531537   4.642662   5.115843
    28  O    3.979325   2.707724   2.923694   3.111197   3.619990
    29  O    8.447462   5.985853   6.126856   6.746834   6.106535
    30  O    6.831229   3.409292   5.002478   3.608066   3.304546
    31  H    8.201928   5.611993   5.987971   6.281659   5.851409
    32  H    7.521530   4.147246   5.506093   4.474534   3.972765
    33  H    6.791899   3.445101   5.072051   3.560436   3.106500
    34  H    7.672178   5.287965   5.295820   6.116288   5.337088
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962430   0.000000
    28  O    2.219272   2.303523   0.000000
    29  O    7.086274   7.080275   5.424442   0.000000
    30  O    6.554959   6.971449   4.750419   4.725255   0.000000
    31  H    6.742347   6.694113   4.896384   0.957661   4.276805
    32  H    7.136114   7.509906   5.292053   4.175709   0.956987
    33  H    6.871096   7.392876   5.268553   5.467340   0.956810
    34  H    6.482347   6.576935   4.954749   0.959797   4.350819
                   31         32         33         34
    31  H    0.000000
    32  H    3.822305   0.000000
    33  H    5.113813   1.525703   0.000000
    34  H    1.497529   3.877167   5.005233   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.65D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.388173   -0.618693   -0.658850
      2          6           0       -1.839936   -1.928351   -0.132697
      3          6           0       -2.900059   -2.873497    0.422074
      4          1           0       -2.411172   -3.761719    0.806359
      5          1           0       -3.594376   -3.204339   -0.344391
      6          1           0       -3.461880   -2.409853    1.227234
      7          7           0       -0.792476   -1.594009    0.839038
      8          1           0       -1.352457   -2.393363   -0.988298
      9          1           0       -0.118061   -2.344070    0.866789
     10          1           0       -1.187992   -1.519889    1.767849
     11          8           0       -3.484289   -0.597516   -1.359785
     12          1           0       -3.895610   -1.457986   -1.466983
     13          8           0       -1.799132    0.433995   -0.468404
     14         29           0        0.020095    0.274943    0.475466
     15         17           0        0.606970    2.447070   -0.002624
     16          6           0        2.348638   -0.667740   -1.148841
     17          6           0        2.941669   -0.134417    0.137982
     18          6           0        4.213217   -0.855411    0.563944
     19          1           0        4.024860   -1.909975    0.745425
     20          1           0        4.591338   -0.408542    1.477362
     21          1           0        4.974613   -0.768278   -0.201587
     22          7           0        1.901944   -0.138511    1.181418
     23          1           0        3.170377    0.906962   -0.075322
     24          1           0        1.920038   -1.022454    1.671816
     25          1           0        2.138493    0.560620    1.871242
     26          8           0        3.253375   -0.930186   -2.065325
     27          1           0        2.822781   -1.213077   -2.878242
     28          8           0        1.160917   -0.801156   -1.337221
     29          8           0       -2.332554    3.346826   -1.216890
     30          8           0       -1.090960    0.765381    2.541116
     31          1           0       -2.527467    2.412797   -1.134960
     32          1           0       -1.665876    1.528168    2.482375
     33          1           0       -0.579144    0.887257    3.340289
     34          1           0       -1.426979    3.401741   -0.903636
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4669475      0.2916571      0.2445338
 Leave Link  202 at Thu May 27 00:36:27 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1960.0123806923 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2588
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.76%
 GePol: Cavity surface area                          =    343.223 Ang**2
 GePol: Cavity volume                                =    362.387 Ang**3
 Leave Link  301 at Thu May 27 00:36:27 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.07D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  4.71D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 27 00:36:27 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 27 00:36:27 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998254    0.054404    0.000188   -0.023007 Ang=   6.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97806911913    
 Leave Link  401 at Thu May 27 00:36:32 2021, MaxMem=  4294967296 cpu:        58.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20093232.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2567.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.18D-15 for   2110    437.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2567.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.78D-12 for   2201   2163.
 E= -2900.38269601580    
 DIIS: error= 1.27D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.38269601580     IErMin= 1 ErrMin= 1.27D-02
 ErrMax= 1.27D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-01 BMatP= 2.53D-01
 IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.37D-01 MaxDP=2.92D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.33D-01    CP:  1.53D+00
 E= -2897.86254934679     Delta-E=        2.520146669010 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.45D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.38269601580     IErMin= 1 ErrMin= 1.27D-02
 ErrMax= 6.45D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D+01 BMatP= 2.53D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D+00 0.131D-01
 Coeff:      0.987D+00 0.131D-01
 Gap=    -0.407 Goal=   None    Shift=    0.000
 Gap=     0.436 Goal=   None    Shift=    0.000
 RMSDP=1.74D-01 MaxDP=3.27D+01 DE= 2.52D+00 OVMax= 5.28D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.46D-02    CP:  1.01D+00  7.74D-01
 E= -2900.40204806944     Delta-E=       -2.539498722653 Rises=F Damp=F
 DIIS: error= 2.02D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40204806944     IErMin= 3 ErrMin= 2.02D-03
 ErrMax= 2.02D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-02 BMatP= 2.53D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.812D-02 0.222D-01 0.986D+00
 Coeff:     -0.812D-02 0.222D-01 0.986D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.01D-02 MaxDP=1.87D+00 DE=-2.54D+00 OVMax= 9.25D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.03D-03    CP:  1.01D+00  8.45D-01  1.07D+00
 E= -2900.40394204912     Delta-E=       -0.001893979672 Rises=F Damp=F
 DIIS: error= 3.84D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40394204912     IErMin= 4 ErrMin= 3.84D-04
 ErrMax= 3.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.38D-04 BMatP= 1.46D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.765D-02 0.452D-02 0.177D+00 0.826D+00
 Coeff:     -0.765D-02 0.452D-02 0.177D+00 0.826D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=6.48D-04 MaxDP=1.09D-01 DE=-1.89D-03 OVMax= 4.41D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.59D-04    CP:  1.00D+00  8.42D-01  1.07D+00  1.02D+00
 E= -2900.40407619855     Delta-E=       -0.000134149434 Rises=F Damp=F
 DIIS: error= 2.45D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40407619855     IErMin= 5 ErrMin= 2.45D-04
 ErrMax= 2.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-04 BMatP= 7.38D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-02-0.267D-03-0.758D-02 0.404D+00 0.606D+00
 Coeff:     -0.232D-02-0.267D-03-0.758D-02 0.404D+00 0.606D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.73D-04 MaxDP=4.14D-02 DE=-1.34D-04 OVMax= 2.09D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.37D-04    CP:  1.00D+00  8.44D-01  1.07D+00  1.02D+00  9.99D-01
 E= -2900.40414977639     Delta-E=       -0.000073577838 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40414977639     IErMin= 6 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.34D-05 BMatP= 3.67D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-02-0.408D-03 0.430D-02 0.694D-01 0.193D+00 0.735D+00
 Coeff:     -0.106D-02-0.408D-03 0.430D-02 0.694D-01 0.193D+00 0.735D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.15D-04 MaxDP=5.97D-02 DE=-7.36D-05 OVMax= 1.32D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.62D-05    CP:  1.01D+00  8.46D-01  1.08D+00  1.00D+00  9.36D-01
                    CP:  1.17D+00
 E= -2900.40416203210     Delta-E=       -0.000012255715 Rises=F Damp=F
 DIIS: error= 8.68D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40416203210     IErMin= 7 ErrMin= 8.68D-05
 ErrMax= 8.68D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.80D-06 BMatP= 3.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-03-0.165D-03 0.787D-02-0.545D-01-0.566D-01 0.278D+00
 Coeff-Com:  0.826D+00
 Coeff:     -0.253D-03-0.165D-03 0.787D-02-0.545D-01-0.566D-01 0.278D+00
 Coeff:      0.826D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.39D-04 MaxDP=3.02D-02 DE=-1.23D-05 OVMax= 1.54D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.63D-05    CP:  1.01D+00  8.47D-01  1.08D+00  9.91D-01  9.12D-01
                    CP:  1.31D+00  1.46D+00
 E= -2900.40417031586     Delta-E=       -0.000008283758 Rises=F Damp=F
 DIIS: error= 8.16D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40417031586     IErMin= 8 ErrMin= 8.16D-05
 ErrMax= 8.16D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.01D-06 BMatP= 9.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-03 0.235D-04 0.934D-03-0.272D-01-0.547D-01-0.956D-01
 Coeff-Com:  0.229D+00 0.948D+00
 Coeff:      0.139D-03 0.235D-04 0.934D-03-0.272D-01-0.547D-01-0.956D-01
 Coeff:      0.229D+00 0.948D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.64D-05 MaxDP=9.77D-03 DE=-8.28D-06 OVMax= 1.67D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.92D-05    CP:  1.01D+00  8.47D-01  1.08D+00  9.80D-01  9.18D-01
                    CP:  1.43D+00  1.76D+00  1.61D+00
 E= -2900.40417691222     Delta-E=       -0.000006596355 Rises=F Damp=F
 DIIS: error= 7.00D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40417691222     IErMin= 9 ErrMin= 7.00D-05
 ErrMax= 7.00D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-06 BMatP= 4.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-03 0.712D-04-0.447D-02 0.262D-01 0.308D-01-0.136D+00
 Coeff-Com: -0.411D+00-0.152D-03 0.149D+01
 Coeff:      0.147D-03 0.712D-04-0.447D-02 0.262D-01 0.308D-01-0.136D+00
 Coeff:     -0.411D+00-0.152D-03 0.149D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.86D-05 MaxDP=8.07D-03 DE=-6.60D-06 OVMax= 2.68D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.01D+00  8.47D-01  1.08D+00  9.69D-01  9.21D-01
                    CP:  1.54D+00  2.10D+00  2.50D+00  2.39D+00
 E= -2900.40418519513     Delta-E=       -0.000008282916 Rises=F Damp=F
 DIIS: error= 5.26D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40418519513     IErMin=10 ErrMin= 5.26D-05
 ErrMax= 5.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-06 BMatP= 2.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.754D-04-0.804D-05 0.162D-02 0.133D-01 0.370D-01 0.118D+00
 Coeff-Com: -0.207D+00-0.111D+01-0.133D+00 0.228D+01
 Coeff:     -0.754D-04-0.804D-05 0.162D-02 0.133D-01 0.370D-01 0.118D+00
 Coeff:     -0.207D+00-0.111D+01-0.133D+00 0.228D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.83D-02 DE=-8.28D-06 OVMax= 5.56D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.83D-05    CP:  1.01D+00  8.47D-01  1.08D+00  9.49D-01  9.28D-01
                    CP:  1.73D+00  2.72D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2900.40419523924     Delta-E=       -0.000010044113 Rises=F Damp=F
 DIIS: error= 2.17D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40419523924     IErMin=11 ErrMin= 2.17D-05
 ErrMax= 2.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.95D-07 BMatP= 1.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.525D-04-0.250D-04-0.477D-03-0.173D-02 0.539D-02 0.965D-01
 Coeff-Com:  0.104D+00-0.270D+00-0.659D+00 0.624D+00 0.110D+01
 Coeff:     -0.525D-04-0.250D-04-0.477D-03-0.173D-02 0.539D-02 0.965D-01
 Coeff:      0.104D+00-0.270D+00-0.659D+00 0.624D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.10D-05 MaxDP=5.84D-03 DE=-1.00D-05 OVMax= 2.33D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  1.01D+00  8.47D-01  1.08D+00  9.46D-01  9.29D-01
                    CP:  1.75D+00  2.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.45D+00
 E= -2900.40419683602     Delta-E=       -0.000001596777 Rises=F Damp=F
 DIIS: error= 6.87D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40419683602     IErMin=12 ErrMin= 6.87D-06
 ErrMax= 6.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-07 BMatP= 4.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.773D-05-0.400D-05-0.178D-02-0.331D-02-0.639D-02 0.121D-01
 Coeff-Com:  0.115D+00 0.224D+00-0.289D+00-0.391D+00 0.457D+00 0.883D+00
 Coeff:      0.773D-05-0.400D-05-0.178D-02-0.331D-02-0.639D-02 0.121D-01
 Coeff:      0.115D+00 0.224D+00-0.289D+00-0.391D+00 0.457D+00 0.883D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.83D-05 MaxDP=4.43D-03 DE=-1.60D-06 OVMax= 8.01D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.57D-06    CP:  1.01D+00  8.47D-01  1.08D+00  9.48D-01  9.30D-01
                    CP:  1.73D+00  2.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  1.75D+00
 E= -2900.40419703654     Delta-E=       -0.000000200522 Rises=F Damp=F
 DIIS: error= 3.48D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40419703654     IErMin=13 ErrMin= 3.48D-06
 ErrMax= 3.48D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-08 BMatP= 1.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-04 0.428D-05-0.881D-03-0.109D-02-0.289D-02-0.936D-02
 Coeff-Com:  0.289D-01 0.126D+00-0.782D-02-0.243D+00-0.323D-01 0.363D+00
 Coeff-Com:  0.780D+00
 Coeff:      0.170D-04 0.428D-05-0.881D-03-0.109D-02-0.289D-02-0.936D-02
 Coeff:      0.289D-01 0.126D+00-0.782D-02-0.243D+00-0.323D-01 0.363D+00
 Coeff:      0.780D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.83D-06 MaxDP=1.43D-03 DE=-2.01D-07 OVMax= 1.94D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  1.01D+00  8.47D-01  1.08D+00  9.50D-01  9.29D-01
                    CP:  1.71D+00  2.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  2.06D+00  1.46D+00
 E= -2900.40419705688     Delta-E=       -0.000000020333 Rises=F Damp=F
 DIIS: error= 3.55D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40419705688     IErMin=13 ErrMin= 3.48D-06
 ErrMax= 3.55D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.02D-09 BMatP= 2.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.812D-05 0.157D-05-0.137D-03 0.829D-04 0.301D-03-0.379D-02
 Coeff-Com: -0.766D-02 0.930D-03 0.361D-01-0.511D-02-0.817D-01-0.260D-01
 Coeff-Com:  0.250D+00 0.837D+00
 Coeff:      0.812D-05 0.157D-05-0.137D-03 0.829D-04 0.301D-03-0.379D-02
 Coeff:     -0.766D-02 0.930D-03 0.361D-01-0.511D-02-0.817D-01-0.260D-01
 Coeff:      0.250D+00 0.837D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=1.08D-03 DE=-2.03D-08 OVMax= 5.44D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.46D-07    CP:  1.01D+00  8.47D-01  1.08D+00  9.50D-01  9.28D-01
                    CP:  1.70D+00  2.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  2.17D+00  1.60D+00  1.41D+00
 E= -2900.40419706268     Delta-E=       -0.000000005804 Rises=F Damp=F
 DIIS: error= 3.20D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40419706268     IErMin=15 ErrMin= 3.20D-06
 ErrMax= 3.20D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-09 BMatP= 6.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-05-0.460D-06 0.282D-03 0.233D-03 0.843D-03 0.217D-02
 Coeff-Com: -0.110D-01-0.420D-01 0.105D-01 0.817D-01-0.122D-01-0.126D+00
 Coeff-Com: -0.177D+00 0.251D+00 0.102D+01
 Coeff:     -0.236D-05-0.460D-06 0.282D-03 0.233D-03 0.843D-03 0.217D-02
 Coeff:     -0.110D-01-0.420D-01 0.105D-01 0.817D-01-0.122D-01-0.126D+00
 Coeff:     -0.177D+00 0.251D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=3.59D-04 DE=-5.80D-09 OVMax= 5.26D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  1.01D+00  8.47D-01  1.08D+00  9.51D-01  9.28D-01
                    CP:  1.70D+00  2.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  2.24D+00  1.67D+00  1.78D+00  1.79D+00
 E= -2900.40419706773     Delta-E=       -0.000000005047 Rises=F Damp=F
 DIIS: error= 2.82D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40419706773     IErMin=16 ErrMin= 2.82D-06
 ErrMax= 2.82D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-09 BMatP= 2.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-05-0.604D-06 0.863D-04-0.648D-04-0.353D-03 0.622D-03
 Coeff-Com:  0.347D-02 0.547D-02-0.124D-01-0.940D-02 0.324D-01 0.202D-01
 Coeff-Com: -0.761D-01-0.349D+00-0.878D-01 0.147D+01
 Coeff:     -0.378D-05-0.604D-06 0.863D-04-0.648D-04-0.353D-03 0.622D-03
 Coeff:      0.347D-02 0.547D-02-0.124D-01-0.940D-02 0.324D-01 0.202D-01
 Coeff:     -0.761D-01-0.349D+00-0.878D-01 0.147D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.02D-06 MaxDP=4.45D-04 DE=-5.05D-09 OVMax= 6.28D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.73D-07    CP:  1.01D+00  8.47D-01  1.08D+00  9.51D-01  9.28D-01
                    CP:  1.70D+00  2.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.49D+00  2.26D+00  1.68D+00  2.00D+00  2.38D+00
                    CP:  2.38D+00
 E= -2900.40419707296     Delta-E=       -0.000000005230 Rises=F Damp=F
 DIIS: error= 2.29D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40419707296     IErMin=17 ErrMin= 2.29D-06
 ErrMax= 2.29D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-09 BMatP= 1.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.872D-06-0.333D-06-0.269D-03-0.858D-04-0.539D-03-0.166D-02
 Coeff-Com:  0.964D-02 0.373D-01-0.107D-01-0.720D-01 0.147D-01 0.108D+00
 Coeff-Com:  0.139D+00-0.279D+00-0.948D+00 0.262D+00 0.174D+01
 Coeff:      0.872D-06-0.333D-06-0.269D-03-0.858D-04-0.539D-03-0.166D-02
 Coeff:      0.964D-02 0.373D-01-0.107D-01-0.720D-01 0.147D-01 0.108D+00
 Coeff:      0.139D+00-0.279D+00-0.948D+00 0.262D+00 0.174D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=6.28D-04 DE=-5.23D-09 OVMax= 9.98D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.19D-07    CP:  1.01D+00  8.47D-01  1.08D+00  9.51D-01  9.28D-01
                    CP:  1.70D+00  2.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  2.25D+00  1.66D+00  2.29D+00  2.98D+00
                    CP:  3.00D+00  2.51D+00
 E= -2900.40419707877     Delta-E=       -0.000000005810 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40419707877     IErMin=18 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.76D-10 BMatP= 1.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-05 0.677D-06-0.141D-03 0.949D-05 0.146D-03-0.556D-03
 Coeff-Com:  0.397D-03 0.562D-02 0.344D-02-0.110D-01-0.151D-01 0.155D-01
 Coeff-Com:  0.829D-01 0.159D+00-0.194D+00-0.897D+00 0.408D+00 0.144D+01
 Coeff:      0.281D-05 0.677D-06-0.141D-03 0.949D-05 0.146D-03-0.556D-03
 Coeff:      0.397D-03 0.562D-02 0.344D-02-0.110D-01-0.151D-01 0.155D-01
 Coeff:      0.829D-01 0.159D+00-0.194D+00-0.897D+00 0.408D+00 0.144D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=5.24D-04 DE=-5.81D-09 OVMax= 8.86D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.95D-07    CP:  1.01D+00  8.47D-01  1.08D+00  9.51D-01  9.28D-01
                    CP:  1.70D+00  2.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  2.23D+00  1.61D+00  2.48D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00
 E= -2900.40419708166     Delta-E=       -0.000000002889 Rises=F Damp=F
 DIIS: error= 5.64D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40419708166     IErMin=19 ErrMin= 5.64D-07
 ErrMax= 5.64D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-10 BMatP= 4.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.444D-06 0.910D-07 0.718D-04-0.160D-04 0.164D-03 0.558D-03
 Coeff-Com: -0.308D-02-0.122D-01 0.365D-02 0.235D-01-0.646D-02-0.347D-01
 Coeff-Com: -0.370D-01 0.121D+00 0.305D+00-0.208D+00-0.592D+00 0.225D+00
 Coeff-Com:  0.121D+01
 Coeff:      0.444D-06 0.910D-07 0.718D-04-0.160D-04 0.164D-03 0.558D-03
 Coeff:     -0.308D-02-0.122D-01 0.365D-02 0.235D-01-0.646D-02-0.347D-01
 Coeff:     -0.370D-01 0.121D+00 0.305D+00-0.208D+00-0.592D+00 0.225D+00
 Coeff:      0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=2.73D-04 DE=-2.89D-09 OVMax= 3.93D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  1.01D+00  8.47D-01  1.08D+00  9.51D-01  9.28D-01
                    CP:  1.70D+00  2.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  2.22D+00  1.60D+00  2.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00  1.60D+00
 E= -2900.40419708235     Delta-E=       -0.000000000694 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40419708235     IErMin=20 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.88D-11 BMatP= 1.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.716D-06-0.886D-07 0.779D-04-0.108D-04-0.120D-05 0.379D-03
 Coeff-Com: -0.127D-02-0.630D-02 0.144D-03 0.124D-01 0.239D-02-0.178D-01
 Coeff-Com: -0.386D-01-0.805D-02 0.172D+00 0.219D+00-0.351D+00-0.387D+00
 Coeff-Com:  0.434D+00 0.970D+00
 Coeff:     -0.716D-06-0.886D-07 0.779D-04-0.108D-04-0.120D-05 0.379D-03
 Coeff:     -0.127D-02-0.630D-02 0.144D-03 0.124D-01 0.239D-02-0.178D-01
 Coeff:     -0.386D-01-0.805D-02 0.172D+00 0.219D+00-0.351D+00-0.387D+00
 Coeff:      0.434D+00 0.970D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.56D-07 MaxDP=7.36D-05 DE=-6.94D-10 OVMax= 1.48D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40419708254     Delta-E=       -0.000000000188 Rises=F Damp=F
 DIIS: error= 8.59D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40419708254     IErMin=20 ErrMin= 8.59D-08
 ErrMax= 8.59D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-11 BMatP= 4.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-06-0.116D-04 0.161D-04-0.430D-04-0.147D-03 0.739D-03
 Coeff-Com:  0.292D-02-0.112D-02-0.526D-02 0.188D-02 0.748D-02 0.656D-02
 Coeff-Com: -0.397D-01-0.728D-01 0.105D+00 0.135D+00-0.137D+00-0.323D+00
 Coeff-Com:  0.169D+00 0.115D+01
 Coeff:     -0.260D-06-0.116D-04 0.161D-04-0.430D-04-0.147D-03 0.739D-03
 Coeff:      0.292D-02-0.112D-02-0.526D-02 0.188D-02 0.748D-02 0.656D-02
 Coeff:     -0.397D-01-0.728D-01 0.105D+00 0.135D+00-0.137D+00-0.323D+00
 Coeff:      0.169D+00 0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.81D-07 MaxDP=4.22D-05 DE=-1.88D-10 OVMax= 5.03D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.81D-07    CP:  1.00D+00
 E= -2900.40419708269     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 7.58D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40419708269     IErMin=20 ErrMin= 7.58D-08
 ErrMax= 7.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-12 BMatP= 1.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-04 0.503D-05 0.117D-04-0.458D-04 0.369D-03 0.144D-02
 Coeff-Com: -0.349D-03-0.285D-02-0.145D-03 0.465D-02 0.894D-02-0.160D-02
 Coeff-Com: -0.482D-01-0.395D-01 0.954D-01 0.801D-01-0.137D+00-0.230D+00
 Coeff-Com:  0.111D+00 0.116D+01
 Coeff:     -0.209D-04 0.503D-05 0.117D-04-0.458D-04 0.369D-03 0.144D-02
 Coeff:     -0.349D-03-0.285D-02-0.145D-03 0.465D-02 0.894D-02-0.160D-02
 Coeff:     -0.482D-01-0.395D-01 0.954D-01 0.801D-01-0.137D+00-0.230D+00
 Coeff:      0.111D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=4.96D-05 DE=-1.52D-10 OVMax= 2.33D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.10D-08    CP:  1.00D+00  1.50D+00
 E= -2900.40419708278     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 6.62D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40419708278     IErMin=20 ErrMin= 6.62D-08
 ErrMax= 6.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-12 BMatP= 4.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-05 0.138D-04 0.518D-04-0.157D-03-0.633D-03 0.168D-03
 Coeff-Com:  0.119D-02-0.458D-03-0.166D-02-0.625D-03 0.113D-01 0.158D-01
 Coeff-Com: -0.331D-01-0.337D-01 0.473D-01 0.892D-01-0.543D-01-0.333D+00
 Coeff-Com: -0.715D-01 0.136D+01
 Coeff:     -0.485D-05 0.138D-04 0.518D-04-0.157D-03-0.633D-03 0.168D-03
 Coeff:      0.119D-02-0.458D-03-0.166D-02-0.625D-03 0.113D-01 0.158D-01
 Coeff:     -0.331D-01-0.337D-01 0.473D-01 0.892D-01-0.543D-01-0.333D+00
 Coeff:     -0.715D-01 0.136D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.91D-05 DE=-8.73D-11 OVMax= 1.85D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.18D-08    CP:  1.00D+00  1.70D+00  1.36D+00
 E= -2900.40419708270     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 5.46D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40419708278     IErMin=20 ErrMin= 5.46D-08
 ErrMax= 5.46D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-12 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.852D-05-0.450D-04-0.256D-04 0.229D-03 0.125D-03-0.401D-03
 Coeff-Com: -0.101D-04 0.168D-03 0.838D-03-0.300D-04 0.164D-02 0.477D-02
 Coeff-Com: -0.112D-01-0.117D-01 0.268D-01 0.557D-01-0.280D-01-0.421D+00
 Coeff-Com:  0.487D-01 0.133D+01
 Coeff:     -0.852D-05-0.450D-04-0.256D-04 0.229D-03 0.125D-03-0.401D-03
 Coeff:     -0.101D-04 0.168D-03 0.838D-03-0.300D-04 0.164D-02 0.477D-02
 Coeff:     -0.112D-01-0.117D-01 0.268D-01 0.557D-01-0.280D-01-0.421D+00
 Coeff:      0.487D-01 0.133D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.24D-08 MaxDP=1.42D-05 DE= 7.82D-11 OVMax= 1.70D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.51D-08    CP:  1.00D+00  1.80D+00  1.49D+00  2.35D+00
 E= -2900.40419708264     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 4.35D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40419708278     IErMin=20 ErrMin= 4.35D-08
 ErrMax= 4.35D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-12 BMatP= 1.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-04 0.537D-04 0.276D-03 0.197D-04-0.538D-03 0.159D-04
 Coeff-Com:  0.496D-03 0.939D-03-0.406D-02-0.100D-01 0.139D-01 0.235D-01
 Coeff-Com: -0.244D-01-0.666D-01 0.401D-01 0.277D+00-0.844D-02-0.134D+01
 Coeff-Com:  0.375D+00 0.173D+01
 Coeff:     -0.238D-04 0.537D-04 0.276D-03 0.197D-04-0.538D-03 0.159D-04
 Coeff:      0.496D-03 0.939D-03-0.406D-02-0.100D-01 0.139D-01 0.235D-01
 Coeff:     -0.244D-01-0.666D-01 0.401D-01 0.277D+00-0.844D-02-0.134D+01
 Coeff:      0.375D+00 0.173D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=2.87D-05 DE= 6.00D-11 OVMax= 2.75D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.96D-08    CP:  1.00D+00  1.96D+00  2.04D+00  3.00D+00  2.70D+00
 E= -2900.40419708264     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.43D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40419708278     IErMin=20 ErrMin= 2.43D-08
 ErrMax= 2.43D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.07D-13 BMatP= 1.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-03 0.257D-03-0.265D-03-0.437D-03 0.441D-03 0.721D-03
 Coeff-Com: -0.496D-03-0.718D-02-0.926D-02 0.219D-01 0.191D-01-0.245D-01
 Coeff-Com: -0.552D-01 0.101D-01 0.179D+00 0.197D+00-0.632D+00-0.605D+00
 Coeff-Com:  0.614D+00 0.129D+01
 Coeff:      0.121D-03 0.257D-03-0.265D-03-0.437D-03 0.441D-03 0.721D-03
 Coeff:     -0.496D-03-0.718D-02-0.926D-02 0.219D-01 0.191D-01-0.245D-01
 Coeff:     -0.552D-01 0.101D-01 0.179D+00 0.197D+00-0.632D+00-0.605D+00
 Coeff:      0.614D+00 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=2.03D-05 DE=-2.73D-12 OVMax= 2.35D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.82D-08    CP:  1.00D+00  2.12D+00  2.39D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00
 E= -2900.40419708262     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 9.43D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2900.40419708278     IErMin=20 ErrMin= 9.43D-09
 ErrMax= 9.43D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-13 BMatP= 5.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.712D-04-0.193D-04 0.170D-03-0.689D-04-0.146D-03-0.222D-03
 Coeff-Com:  0.133D-02 0.232D-02-0.408D-02-0.584D-02 0.818D-02 0.157D-01
 Coeff-Com: -0.178D-01-0.714D-01 0.585D-01 0.351D+00-0.263D+00-0.468D+00
 Coeff-Com:  0.200D+00 0.119D+01
 Coeff:     -0.712D-04-0.193D-04 0.170D-03-0.689D-04-0.146D-03-0.222D-03
 Coeff:      0.133D-02 0.232D-02-0.408D-02-0.584D-02 0.818D-02 0.157D-01
 Coeff:     -0.178D-01-0.714D-01 0.585D-01 0.351D+00-0.263D+00-0.468D+00
 Coeff:      0.200D+00 0.119D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.86D-08 MaxDP=1.21D-05 DE= 1.82D-11 OVMax= 1.04D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.85D-09    CP:  1.00D+00  2.23D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.47D+00
 E= -2900.40419708266     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 7.10D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2900.40419708278     IErMin=20 ErrMin= 7.10D-09
 ErrMax= 7.10D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.88D-14 BMatP= 1.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-04-0.584D-05 0.124D-05 0.119D-03 0.337D-03 0.924D-03
 Coeff-Com:  0.354D-03-0.424D-02-0.225D-02 0.622D-02 0.110D-01-0.689D-02
 Coeff-Com: -0.451D-01-0.194D-01 0.195D+00 0.593D-01-0.221D+00-0.224D+00
 Coeff-Com:  0.273D+00 0.976D+00
 Coeff:     -0.146D-04-0.584D-05 0.124D-05 0.119D-03 0.337D-03 0.924D-03
 Coeff:      0.354D-03-0.424D-02-0.225D-02 0.622D-02 0.110D-01-0.689D-02
 Coeff:     -0.451D-01-0.194D-01 0.195D+00 0.593D-01-0.221D+00-0.224D+00
 Coeff:      0.273D+00 0.976D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.74D-08 MaxDP=5.48D-06 DE=-3.46D-11 OVMax= 2.71D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.08D-09    CP:  1.00D+00  2.26D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.64D+00  1.35D+00
 E= -2900.40419708272     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 6.17D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2900.40419708278     IErMin=20 ErrMin= 6.17D-09
 ErrMax= 6.17D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-14 BMatP= 4.88D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-05-0.386D-05 0.171D-05 0.120D-03 0.222D-03-0.347D-04
 Coeff-Com: -0.935D-03 0.159D-03 0.699D-03 0.337D-03 0.740D-03 0.101D-03
 Coeff-Com: -0.140D-01-0.120D-01 0.674D-01 0.243D-01-0.113D+00-0.158D+00
 Coeff-Com:  0.368D+00 0.836D+00
 Coeff:     -0.320D-05-0.386D-05 0.171D-05 0.120D-03 0.222D-03-0.347D-04
 Coeff:     -0.935D-03 0.159D-03 0.699D-03 0.337D-03 0.740D-03 0.101D-03
 Coeff:     -0.140D-01-0.120D-01 0.674D-01 0.243D-01-0.113D+00-0.158D+00
 Coeff:      0.368D+00 0.836D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.95D-09 MaxDP=1.56D-06 DE=-6.37D-11 OVMax= 1.28D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.42D-09    CP:  1.00D+00  2.28D+00  2.66D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.65D+00  1.51D+00  1.03D+00
 E= -2900.40419708272     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 5.52D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2900.40419708278     IErMin=20 ErrMin= 5.52D-09
 ErrMax= 5.52D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-14 BMatP= 2.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.62D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.26D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.89D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.07D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.08D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.113D-02-0.438D-03-0.224D-02-0.491D-03 0.568D-02 0.887D-02
 Coeff-Com: -0.215D-01-0.584D-01 0.649D-01 0.759D-01-0.358D-01-0.206D+00
 Coeff-Com: -0.921D-01 0.278D+00 0.982D+00
 Coeff:      0.113D-02-0.438D-03-0.224D-02-0.491D-03 0.568D-02 0.887D-02
 Coeff:     -0.215D-01-0.584D-01 0.649D-01 0.759D-01-0.358D-01-0.206D+00
 Coeff:     -0.921D-01 0.278D+00 0.982D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.85D-09 MaxDP=8.11D-07 DE= 3.64D-12 OVMax= 1.31D-07

 Error on total polarization charges =  0.01431
 SCF Done:  E(UBHandHLYP) =  -2900.40419708     A.U. after   30 cycles
            NFock= 30  Conv=0.38D-08     -V/T= 2.0034
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890694555682D+03 PE=-1.078637747965D+04 EE= 3.035266346190D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu May 27 00:43:10 2021, MaxMem=  4294967296 cpu:      6345.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.15684856D+03


 **** Warning!!: The largest beta MO coefficient is  0.16033980D+03

 Leave Link  801 at Thu May 27 00:43:11 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 27 00:43:12 2021, MaxMem=  4294967296 cpu:        12.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 27 00:43:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 27 00:50:30 2021, MaxMem=  4294967296 cpu:      6984.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.24D+02 2.14D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.11D+01 3.98D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.51D-01 1.11D-01.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.31D-03 3.63D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.19D-05 5.33D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.78D-07 2.93D-05.
     99 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.63D-09 2.80D-06.
     36 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 2.23D-11 2.49D-07.
      3 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.63D-13 1.52D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.36D-15 3.00D-09.
      3 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 3.78D-15 4.07D-09.
      1 vectors produced by pass 11 Test12= 5.87D-14 1.00D-09 XBig12= 1.50D-15 1.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   757 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      174.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 27 01:23:38 2021, MaxMem=  4294967296 cpu:     31764.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Thu May 27 01:23:51 2021, MaxMem=  4294967296 cpu:       198.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 27 01:23:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 27 01:29:11 2021, MaxMem=  4294967296 cpu:      5128.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.82179443D-01-6.85408026D+00 3.05269172D+00
 Polarizability= 1.88997945D+02 9.05991959D+00 1.76880105D+02
                 6.65280389D+00 7.51123161D-01 1.59008926D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000770585    0.000566685    0.000551035
      2        6           0.000203121   -0.000316153    0.000006677
      3        6          -0.000048539    0.000000124    0.000032828
      4        1           0.000118374   -0.000020458   -0.000030796
      5        1           0.000005719   -0.000069969   -0.000007568
      6        1          -0.000013805   -0.000020068   -0.000083532
      7        7           0.000270007   -0.000363854   -0.000008950
      8        1          -0.000134672    0.000227877    0.000054663
      9        1          -0.000189856    0.000306705    0.000173505
     10        1          -0.000065237    0.000148075    0.000056882
     11        8          -0.000190665    0.000185333   -0.000199766
     12        1          -0.000004997   -0.000047494   -0.000181496
     13        8          -0.000013004    0.000241881    0.000008191
     14       29          -0.000097520    0.000128605   -0.000199846
     15       17          -0.000059707    0.000024674   -0.000011596
     16        6          -0.000192140   -0.000107027    0.000142855
     17        6          -0.000115699    0.000040058   -0.000061373
     18        6           0.000084239    0.000023141    0.000046241
     19        1          -0.000015712    0.000063149    0.000046464
     20        1           0.000025864    0.000032853    0.000022588
     21        1           0.000008310   -0.000000644    0.000006122
     22        7          -0.000034350   -0.000009294    0.000047911
     23        1           0.000077905   -0.000003617   -0.000028953
     24        1          -0.000301580   -0.000254181   -0.000078493
     25        1          -0.000069537    0.000020662    0.000007168
     26        8           0.000118875    0.000050242    0.000046914
     27        1          -0.000042109   -0.000077510   -0.000064871
     28        8           0.000173717    0.000099465   -0.000087182
     29        8          -0.000184392   -0.001006328   -0.000246820
     30        8           0.000145831    0.000078528    0.000149918
     31        1          -0.000430757    0.000105478   -0.000127774
     32        1          -0.000038461   -0.000039030   -0.000052179
     33        1           0.000033234   -0.000025414   -0.000058638
     34        1           0.000206957    0.000017504    0.000129873
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001006328 RMS     0.000196481
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 27 01:29:11 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005344700 RMS     0.000433560
 Search for a local minimum.
 Step number  18 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43356D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.14D-04 DEPred=-2.60D-04 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 8.56D-01 DXNew= 3.0000D-01 2.5667D+00
 Trust test= 1.21D+00 RLast= 8.56D-01 DXMaxT set to 3.00D-01
 ITU=  1  0  0 -1  1  0  0  0  0  0 -1  0 -1  1  0  0  1  0
     Eigenvalues ---   -0.00039   0.00024   0.00095   0.00175   0.00179
     Eigenvalues ---    0.00187   0.00221   0.00239   0.00276   0.00278
     Eigenvalues ---    0.00312   0.00490   0.00660   0.00833   0.00981
     Eigenvalues ---    0.01037   0.01257   0.01402   0.01475   0.01712
     Eigenvalues ---    0.01776   0.01911   0.02301   0.02626   0.02817
     Eigenvalues ---    0.02931   0.03112   0.03241   0.03647   0.03808
     Eigenvalues ---    0.03903   0.04020   0.04184   0.04531   0.04691
     Eigenvalues ---    0.04767   0.04803   0.04918   0.04990   0.05030
     Eigenvalues ---    0.05454   0.05814   0.05978   0.06143   0.06280
     Eigenvalues ---    0.06740   0.07849   0.08623   0.09598   0.10658
     Eigenvalues ---    0.12299   0.13271   0.13353   0.14432   0.14925
     Eigenvalues ---    0.15533   0.15905   0.15991   0.16864   0.17422
     Eigenvalues ---    0.17783   0.18863   0.19884   0.20708   0.24377
     Eigenvalues ---    0.24529   0.25925   0.29275   0.30111   0.30832
     Eigenvalues ---    0.33498   0.33922   0.35501   0.35841   0.35947
     Eigenvalues ---    0.35981   0.36189   0.36251   0.36606   0.36994
     Eigenvalues ---    0.37271   0.42613   0.47358   0.47902   0.48073
     Eigenvalues ---    0.48463   0.51095   0.55231   0.55958   0.56122
     Eigenvalues ---    0.57094   0.57117   0.57772   0.58304   0.80886
     Eigenvalues ---    0.90543
 Eigenvalue     1 is  -3.87D-04 should be greater than     0.000000 Eigenvector:
                          D33       D25       D28       D39       D36
   1                   -0.21577   0.19808   0.19707  -0.19643  -0.17570
                          D46       D22       D24       D23       D27
   1                   -0.17199   0.17171   0.16378   0.16359   0.16277
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.61343284D-04 EMin=-3.87446733D-04
 Quintic linear search produced a step of -0.15263.
 Iteration  1 RMS(Cart)=  0.11712483 RMS(Int)=  0.00463302
 Iteration  2 RMS(Cart)=  0.00871397 RMS(Int)=  0.00085802
 Iteration  3 RMS(Cart)=  0.00002591 RMS(Int)=  0.00085786
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00085786
 ITry= 1 IFail=0 DXMaxC= 5.22D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86130   0.00049  -0.00037   0.00054   0.00087   2.86217
    R2        2.45899   0.00039   0.00006  -0.00030  -0.00024   2.45875
    R3        2.30778  -0.00059  -0.00004  -0.00024   0.00098   2.30876
    R4        2.88140  -0.00001  -0.00019  -0.00444  -0.00463   2.87677
    R5        2.77296   0.00000  -0.00006  -0.00296  -0.00373   2.76923
    R6        2.05792  -0.00016  -0.00005  -0.00077  -0.00082   2.05710
    R7        2.04896   0.00003  -0.00002   0.00021   0.00018   2.04914
    R8        2.05190  -0.00002  -0.00014   0.00124   0.00110   2.05299
    R9        2.05180  -0.00006  -0.00008  -0.00073  -0.00080   2.05100
   R10        1.90684  -0.00039  -0.00003  -0.00048  -0.00051   1.90633
   R11        1.91284   0.00008  -0.00001  -0.00049  -0.00057   1.91228
   R12        3.91198  -0.00045  -0.00031  -0.00531  -0.00777   3.90421
   R13        4.56275  -0.00001  -0.00502   0.09922   0.09510   4.65785
   R14        1.81363   0.00011   0.00006   0.00050   0.00056   1.81419
   R15        3.88465  -0.00018  -0.00146   0.02213   0.02113   3.90578
   R16        4.34683  -0.00099  -0.00013  -0.00382  -0.00396   4.34288
   R17        3.87770  -0.00017  -0.00044   0.00064   0.00021   3.87791
   R18        4.52821  -0.00004   0.00454  -0.06318  -0.05873   4.46947
   R19        4.57461  -0.00043  -0.01047   0.04054   0.03007   4.60468
   R20        2.86094  -0.00001  -0.00002   0.00122   0.00121   2.86215
   R21        2.48366   0.00007  -0.00002  -0.00005  -0.00007   2.48359
   R22        2.28647  -0.00010   0.00003   0.00021   0.00024   2.28671
   R23        2.87717  -0.00003   0.00000   0.00027   0.00027   2.87744
   R24        2.78361   0.00013  -0.00012   0.00019   0.00006   2.78368
   R25        2.05475   0.00003   0.00003   0.00007   0.00010   2.05485
   R26        2.05322  -0.00005   0.00002  -0.00012  -0.00010   2.05312
   R27        2.05016   0.00001   0.00001  -0.00007  -0.00006   2.05010
   R28        2.04698   0.00002  -0.00001   0.00000   0.00000   2.04697
   R29        1.91056   0.00034   0.00004   0.00014   0.00018   1.91074
   R30        1.90909  -0.00002  -0.00004  -0.00040  -0.00044   1.90864
   R31        1.81873   0.00007   0.00000   0.00024   0.00023   1.81896
   R32        1.80972   0.00018  -0.00015   0.00058   0.00043   1.81014
   R33        1.81375   0.00024   0.00020  -0.00045  -0.00024   1.81351
   R34        1.80844  -0.00005  -0.00002   0.00011   0.00009   1.80854
   R35        1.80811  -0.00001   0.00001   0.00004   0.00006   1.80817
    A1        2.10164  -0.00010  -0.00064   0.00290   0.00290   2.10454
    A2        2.11385   0.00006   0.00059  -0.00598  -0.00666   2.10719
    A3        2.06721   0.00003   0.00003   0.00295   0.00362   2.07083
    A4        1.99417   0.00015  -0.00071   0.01155   0.01165   2.00582
    A5        1.86659   0.00008   0.00049  -0.00742  -0.00970   1.85689
    A6        1.83217  -0.00012   0.00010  -0.00892  -0.00832   1.82385
    A7        1.97860  -0.00017  -0.00088   0.01751   0.01822   1.99682
    A8        1.90964  -0.00002   0.00015  -0.00233  -0.00266   1.90698
    A9        1.87344   0.00009   0.00103  -0.01392  -0.01298   1.86046
   A10        1.89996  -0.00019   0.00002  -0.00087  -0.00088   1.89908
   A11        1.95694   0.00007   0.00048  -0.01110  -0.01062   1.94632
   A12        1.94429   0.00008  -0.00051   0.01019   0.00969   1.95399
   A13        1.86387   0.00003   0.00025  -0.00293  -0.00272   1.86115
   A14        1.89684   0.00005   0.00017  -0.00035  -0.00019   1.89665
   A15        1.89937  -0.00004  -0.00039   0.00472   0.00435   1.90372
   A16        1.90280   0.00013   0.00040  -0.00549  -0.00438   1.89843
   A17        1.92347   0.00016  -0.00079   0.01020   0.01019   1.93366
   A18        1.94937  -0.00031   0.00132  -0.02642  -0.02698   1.92238
   A19        1.86539  -0.00009   0.00030  -0.00210  -0.00088   1.86450
   A20        1.99717   0.00006  -0.00023  -0.00025  -0.00057   1.99661
   A21        1.82184   0.00007  -0.00116   0.02718   0.02529   1.84713
   A22        1.92567  -0.00007   0.00248  -0.03842  -0.04051   1.88516
   A23        1.98952   0.00005  -0.00013  -0.00440  -0.00453   1.98499
   A24        2.01725  -0.00019   0.00053  -0.01700  -0.01786   1.99939
   A25        1.37262   0.00033   0.00069  -0.00693  -0.00778   1.36484
   A26        1.68872  -0.00015  -0.00096   0.00449   0.00376   1.69248
   A27        1.42163   0.00007  -0.00131   0.02678   0.02396   1.44559
   A28        1.62812  -0.00103  -0.00027  -0.00234  -0.00192   1.62620
   A29        1.54043   0.00014   0.00340   0.01422   0.01895   1.55938
   A30        1.59859   0.00087   0.00074   0.00285   0.00324   1.60183
   A31        1.67518  -0.00020  -0.00018  -0.00572  -0.00469   1.67049
   A32        1.74152  -0.00014  -0.00631   0.03963   0.03203   1.77355
   A33        1.80842  -0.00534  -0.00568  -0.03105  -0.03674   1.77168
   A34        1.97513  -0.00011   0.00002  -0.00076  -0.00074   1.97439
   A35        2.16000   0.00020  -0.00007   0.00156   0.00148   2.16148
   A36        2.14737  -0.00009   0.00004  -0.00086  -0.00081   2.14655
   A37        1.98026  -0.00004   0.00032  -0.00029   0.00003   1.98030
   A38        1.90141   0.00012  -0.00028   0.00275   0.00247   1.90389
   A39        1.82661  -0.00002  -0.00004  -0.00114  -0.00117   1.82544
   A40        1.97142  -0.00007   0.00002   0.00029   0.00031   1.97172
   A41        1.91002  -0.00005   0.00001  -0.00117  -0.00116   1.90886
   A42        1.86512   0.00006  -0.00006  -0.00061  -0.00067   1.86445
   A43        1.94075  -0.00006   0.00004  -0.00028  -0.00023   1.94051
   A44        1.90877   0.00000  -0.00004   0.00017   0.00013   1.90890
   A45        1.92967   0.00001   0.00007  -0.00003   0.00004   1.92971
   A46        1.89608   0.00003  -0.00009   0.00027   0.00018   1.89626
   A47        1.89439   0.00003   0.00004  -0.00020  -0.00016   1.89422
   A48        1.89326   0.00000  -0.00002   0.00008   0.00005   1.89331
   A49        1.98565   0.00015  -0.00019  -0.00183  -0.00191   1.98374
   A50        1.93847  -0.00014  -0.00024   0.00316   0.00281   1.94128
   A51        1.88621  -0.00008   0.00029  -0.00249  -0.00223   1.88399
   A52        1.91069   0.00002  -0.00010   0.00224   0.00217   1.91286
   A53        1.89283  -0.00002  -0.00002  -0.00054  -0.00058   1.89225
   A54        1.84383   0.00006   0.00030  -0.00062  -0.00032   1.84351
   A55        1.91740   0.00001   0.00006  -0.00026  -0.00019   1.91720
   A56        1.79252   0.00075   0.00011   0.00105   0.00116   1.79368
   A57        1.10273  -0.00006  -0.00047   0.00425   0.00233   1.10506
   A58        2.36116  -0.00007  -0.00035  -0.01122  -0.01170   2.34946
   A59        1.99276   0.00007  -0.00207   0.02068   0.01943   2.01219
   A60        1.97010  -0.00001   0.00102  -0.00627  -0.00392   1.96618
   A61        2.09216  -0.00001   0.00425  -0.02102  -0.01751   2.07465
   A62        1.84533   0.00003  -0.00002   0.00068   0.00027   1.84559
   A63        3.00074  -0.00070   0.00042  -0.00928  -0.00970   2.99104
   A64        3.06134   0.00017  -0.00027  -0.00245  -0.00402   3.05732
   A65        2.67184  -0.00128   0.01042  -0.02920  -0.01878   2.65306
   A66        3.09837  -0.00012  -0.00199   0.01960   0.01690   3.11528
   A67        2.98690   0.00003   0.00274  -0.05256  -0.05007   2.93683
   A68        3.14951  -0.00001  -0.01137  -0.03979  -0.05116   3.09835
    D1       -0.72675  -0.00010  -0.00635   0.10438   0.09814  -0.62861
    D2       -2.93118  -0.00005  -0.00508   0.07913   0.07354  -2.85763
    D3        1.36528  -0.00012  -0.00650   0.10204   0.09579   1.46107
    D4        2.44885   0.00000  -0.00582   0.10888   0.10242   2.55126
    D5        0.24442   0.00005  -0.00455   0.08363   0.07782   0.32224
    D6       -1.74231  -0.00002  -0.00597   0.10654   0.10007  -1.64224
    D7        0.03677  -0.00006  -0.00019   0.01683   0.01631   0.05308
    D8       -3.13793  -0.00015  -0.00069   0.01228   0.01192  -3.12601
    D9        0.07543   0.00001  -0.00120   0.00978   0.00953   0.08496
   D10       -3.03281   0.00011  -0.00066   0.01419   0.01373  -3.01908
   D11       -3.10493  -0.00006  -0.00021   0.02196   0.02246  -3.08247
   D12        1.11995  -0.00001  -0.00083   0.03282   0.03268   1.15263
   D13       -1.01354  -0.00007  -0.00029   0.02727   0.02769  -0.98585
   D14       -0.96016   0.00003  -0.00083   0.03545   0.03402  -0.92614
   D15       -3.01846   0.00008  -0.00144   0.04631   0.04423  -2.97423
   D16        1.13123   0.00003  -0.00091   0.04076   0.03924   1.17048
   D17        1.13021   0.00002   0.00001   0.02758   0.02752   1.15773
   D18       -0.92810   0.00007  -0.00061   0.03844   0.03773  -0.89036
   D19       -3.06158   0.00001  -0.00007   0.03289   0.03274  -3.02884
   D20       -2.65529   0.00004   0.00682  -0.10761  -0.10005  -2.75534
   D21        1.58567  -0.00002   0.00669  -0.10769  -0.10223   1.48344
   D22       -0.43104  -0.00002   0.00782  -0.13165  -0.12323  -0.55426
   D23        1.41421  -0.00010   0.00799  -0.12922  -0.12070   1.29351
   D24       -0.62801  -0.00015   0.00785  -0.12930  -0.12288  -0.75090
   D25       -2.64473  -0.00015   0.00899  -0.15326  -0.14387  -2.78860
   D26       -0.69669  -0.00003   0.00764  -0.12758  -0.11959  -0.81628
   D27       -2.73892  -0.00008   0.00750  -0.12766  -0.12178  -2.86069
   D28        1.52756  -0.00008   0.00864  -0.15162  -0.14277   1.38479
   D29       -1.96306   0.00019   0.00222  -0.10747  -0.10093  -2.06400
   D30        2.25478   0.00000   0.00199  -0.10523  -0.10072   2.15406
   D31        0.13245  -0.00006   0.00271  -0.11789  -0.11290   0.01955
   D32        0.38186   0.00004  -0.00681   0.11120   0.10423   0.48609
   D33       -2.60504   0.00001  -0.00955   0.16376   0.15430  -2.45074
   D34        1.95152   0.00013  -0.00315   0.12153   0.11991   2.07143
   D35        2.55424   0.00001  -0.00535   0.08180   0.07636   2.63060
   D36       -0.43266  -0.00002  -0.00809   0.13436   0.12644  -0.30623
   D37       -2.15929   0.00009  -0.00169   0.09212   0.09204  -2.06724
   D38       -1.69618  -0.00003  -0.00584   0.09639   0.09131  -1.60486
   D39        1.60010  -0.00006  -0.00858   0.14895   0.14139   1.74149
   D40       -0.12652   0.00005  -0.00218   0.10671   0.10699  -0.01953
   D41        0.52820  -0.00009  -0.05047   0.14295   0.09256   0.62076
   D42        2.70685  -0.00017  -0.04844   0.10899   0.06099   2.76784
   D43       -1.51334  -0.00002  -0.04935   0.12918   0.08136  -1.43198
   D44       -0.12415   0.00007  -0.00246   0.10999   0.10577  -0.01839
   D45        1.55543   0.00003  -0.00125   0.10928   0.10688   1.66231
   D46       -2.08994   0.00012  -0.00797   0.14053   0.13232  -1.95762
   D47       -0.25758  -0.00007   0.00457  -0.06951  -0.06550  -0.32308
   D48        2.92723   0.00005   0.00656  -0.08911  -0.08240   2.84483
   D49       -1.68230  -0.00011   0.00657  -0.09401  -0.08604  -1.76835
   D50        1.68534  -0.00004   0.00730  -0.10301  -0.09451   1.59083
   D51       -0.42227  -0.00011   0.00712  -0.09380  -0.08540  -0.50767
   D52       -2.47210  -0.00007   0.00769  -0.11033  -0.10170  -2.57380
   D53        0.15639  -0.00002  -0.04423   0.03507  -0.00928   0.14712
   D54       -3.13532   0.00000  -0.04134  -0.01863  -0.06027   3.08760
   D55       -1.38983  -0.00005  -0.04761   0.02131  -0.02790  -1.41774
   D56        1.97396   0.00004   0.00277  -0.03247  -0.02955   1.94441
   D57       -0.19125   0.00001   0.00323  -0.03655  -0.03320  -0.22446
   D58       -2.20616   0.00006   0.00282  -0.03608  -0.03305  -2.23921
   D59       -1.18866   0.00002   0.00034  -0.00407  -0.00376  -1.19242
   D60        2.92931  -0.00001   0.00080  -0.00815  -0.00741   2.92190
   D61        0.91440   0.00004   0.00040  -0.00768  -0.00726   0.90714
   D62       -2.87025   0.00007   0.00070  -0.00064  -0.00122  -2.87147
   D63        1.24772   0.00005   0.00116  -0.00472  -0.00487   1.24285
   D64       -0.76719   0.00009   0.00076  -0.00425  -0.00472  -0.77191
   D65        0.05745  -0.00002   0.00109  -0.05004  -0.04882   0.00863
   D66       -2.22214   0.00006   0.00185  -0.03982  -0.03711  -2.25925
   D67        1.86943   0.00004  -0.00331  -0.01497  -0.01778   1.85165
   D68        1.43238   0.00029   0.00125  -0.05917  -0.05910   1.37328
   D69       -0.84721   0.00038   0.00202  -0.04896  -0.04739  -0.89460
   D70       -3.03882   0.00035  -0.00315  -0.02411  -0.02806  -3.06689
   D71        3.05765  -0.00073   0.00133  -0.05992  -0.05904   2.99862
   D72        0.77806  -0.00064   0.00210  -0.04971  -0.04733   0.73073
   D73       -1.41355  -0.00067  -0.00306  -0.02485  -0.02800  -1.44155
   D74       -1.60830   0.00011   0.00136  -0.05355  -0.05305  -1.66135
   D75        2.39529   0.00019   0.00213  -0.04334  -0.04134   2.35395
   D76        0.20368   0.00017  -0.00304  -0.01849  -0.02201   0.18167
   D77       -0.13694   0.00012   0.04102  -0.02223   0.01879  -0.11815
   D78       -0.72547   0.00005   0.00035   0.00430   0.00466  -0.72081
   D79       -2.93781   0.00007   0.00031   0.00194   0.00225  -2.93556
   D80        1.35565  -0.00004   0.00052   0.00199   0.00251   1.35816
   D81        2.45515   0.00009   0.00060   0.00600   0.00660   2.46175
   D82        0.24281   0.00011   0.00056   0.00364   0.00419   0.24700
   D83       -1.74692   0.00000   0.00076   0.00368   0.00445  -1.74247
   D84       -3.08074  -0.00006   0.00039  -0.00359  -0.00320  -3.08394
   D85        0.02215  -0.00009   0.00014  -0.00521  -0.00507   0.01709
   D86       -1.06845  -0.00007  -0.00067  -0.00830  -0.00897  -1.07742
   D87        3.12078  -0.00007  -0.00056  -0.00857  -0.00913   3.11165
   D88        1.03721  -0.00007  -0.00055  -0.00875  -0.00930   1.02791
   D89        1.10657   0.00001  -0.00078  -0.00455  -0.00532   1.10124
   D90       -0.98739   0.00001  -0.00066  -0.00482  -0.00549  -0.99288
   D91       -3.07096   0.00001  -0.00065  -0.00500  -0.00566  -3.07662
   D92       -3.10115   0.00001  -0.00084  -0.00592  -0.00676  -3.10791
   D93        1.08808   0.00001  -0.00072  -0.00620  -0.00692   1.08116
   D94       -0.99549   0.00001  -0.00071  -0.00638  -0.00709  -1.00258
   D95       -0.60591  -0.00004  -0.00058  -0.00763  -0.00819  -0.61410
   D96        1.57424  -0.00010  -0.00111  -0.00307  -0.00419   1.57005
   D97       -2.70525  -0.00002  -0.00081  -0.00291  -0.00374  -2.70899
   D98       -2.82330  -0.00004  -0.00080  -0.00964  -0.01042  -2.83372
   D99       -0.64315  -0.00010  -0.00133  -0.00508  -0.00643  -0.64958
   D100       1.36055  -0.00002  -0.00103  -0.00492  -0.00597   1.35458
   D101       1.35856   0.00002  -0.00078  -0.00796  -0.00871   1.34985
   D102      -2.74447  -0.00004  -0.00131  -0.00340  -0.00472  -2.74920
   D103      -0.74078   0.00004  -0.00101  -0.00324  -0.00426  -0.74504
         Item               Value     Threshold  Converged?
 Maximum Force            0.005345     0.000450     NO 
 RMS     Force            0.000434     0.000300     NO 
 Maximum Displacement     0.522389     0.001800     NO 
 RMS     Displacement     0.118719     0.001200     NO 
 Predicted change in Energy=-3.422789D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 27 01:29:12 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.155663    0.651182   -0.949671
      2          6           0       -2.125141   -0.861440   -1.020711
      3          6           0       -3.490381   -1.526356   -1.127807
      4          1           0       -3.357434   -2.602409   -1.111408
      5          1           0       -3.977197   -1.287418   -2.069178
      6          1           0       -4.144357   -1.244554   -0.308740
      7          7           0       -1.319340   -1.312711    0.117042
      8          1           0       -1.547673   -1.080581   -1.917089
      9          1           0       -0.969124   -2.238032   -0.079888
     10          1           0       -1.886116   -1.385582    0.952184
     11          8           0       -3.037320    1.327984   -1.626076
     12          1           0       -3.659460    0.778375   -2.108283
     13          8           0       -1.329394    1.261987   -0.288722
     14         29           0        0.144516    0.079760    0.549008
     15         17           0        1.529658    1.868983    0.950949
     16          6           0        2.141554   -1.004374   -1.404107
     17          6           0        2.729855   -1.256764   -0.031458
     18          6           0        3.598530   -2.505547    0.035564
     19          1           0        3.022342   -3.397412   -0.194624
     20          1           0        4.008266   -2.605654    1.035080
     21          1           0        4.420133   -2.435663   -0.666883
     22          7           0        1.644911   -1.257009    0.964934
     23          1           0        3.341687   -0.380630    0.169651
     24          1           0        1.281174   -2.194565    1.070055
     25          1           0        2.037011   -1.014966    1.863708
     26          8           0        2.992679   -1.229762   -2.379844
     27          1           0        2.588431   -1.006182   -3.224300
     28          8           0        1.018573   -0.594174   -1.590998
     29          8           0       -0.756572    4.107934    0.088183
     30          8           0       -0.986445    0.186934    2.623458
     31          1           0       -1.246307    3.325082   -0.166473
     32          1           0       -1.195608    1.083941    2.883355
     33          1           0       -0.583466   -0.218445    3.390805
     34          1           0        0.069071    3.744490    0.415574
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514597   0.000000
     3  C    2.560249   1.522321   0.000000
     4  H    3.472213   2.134887   1.084358   0.000000
     5  H    2.886078   2.170450   1.086398   1.740871   0.000000
     6  H    2.821260   2.175066   1.085342   1.762751   1.768875
     7  N    2.386249   1.465415   2.511715   2.706703   3.441570
     8  H    2.074741   1.088571   2.143781   2.498063   2.443052
     9  H    3.242214   2.028922   2.821586   2.626942   3.729536
    10  H    2.799663   2.055279   2.630560   2.811380   3.675715
    11  O    1.301116   2.447880   2.932711   3.976851   2.814255
    12  H    1.902621   2.495184   2.510320   3.537609   2.090451
    13  O    1.221743   2.382848   3.626125   4.441093   4.084158
    14  Cu   2.804172   2.915684   4.313211   4.713243   5.070758
    15  Cl   4.321688   4.969931   6.407054   6.937603   7.029188
    16  C    4.627467   4.286269   5.662817   5.733956   6.161294
    17  C    5.324628   4.970502   6.321866   6.327096   7.009835
    18  C    6.636743   6.048075   7.250165   7.050558   7.956470
    19  H    6.616112   5.797426   6.840119   6.494156   7.547157
    20  H    7.248464   6.699793   7.878620   7.672089   8.668435
    21  H    7.269778   6.741215   7.975934   7.792045   8.590696
    22  N    4.663825   4.279317   5.551877   5.580749   6.388651
    23  H    5.704241   5.615545   7.047924   7.173258   7.707183
    24  H    4.897898   4.213253   5.295737   5.142159   6.190974
    25  H    5.316922   5.066256   6.305770   6.361708   7.191141
    26  O    5.664695   5.308012   6.609511   6.619443   6.977035
    27  H    5.516087   5.205239   6.451187   6.508883   6.672396
    28  O    3.469580   3.206180   4.627545   4.838641   5.066257
    29  O    3.870883   5.272315   6.379464   7.296040   6.643527
    30  O    3.788119   3.959253   4.824629   5.229842   5.756661
    31  H    2.930883   4.362229   5.431067   6.362776   5.687988
    32  H    3.975056   4.459850   5.307452   5.849854   6.155335
    33  H    4.697636   4.717168   5.529795   5.800698   6.517018
    34  H    4.047455   5.300195   6.544734   7.372634   6.918552
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.857737   0.000000
     8  H    3.058830   2.060027   0.000000
     9  H    3.334887   1.008787   2.247158   0.000000
    10  H    2.590265   1.011933   2.905219   1.622566   0.000000
    11  O    3.094973   3.600442   2.846914   4.402794   3.916138
    12  H    2.750585   3.847190   2.819914   4.522278   4.146554
    13  O    3.769239   2.606494   2.861267   3.524704   2.976475
    14  Cu   4.569898   2.066021   3.208041   2.647237   2.536384
    15  Cl   6.593586   4.351479   5.137658   4.916718   4.718020
    16  C    6.385154   3.792987   3.725500   3.598859   4.681832
    17  C    6.879813   4.052303   4.678022   3.827229   4.721371
    18  C    7.852448   5.061120   5.685665   4.576938   5.672377
    19  H    7.483942   4.826315   5.405518   4.158020   5.427301
    20  H    8.373989   5.558585   6.473762   5.113972   6.019899
    21  H    8.654334   5.900603   6.246117   5.424732   6.594910
    22  N    5.927734   3.083635   4.304623   2.981148   3.533391
    23  H    7.550899   4.753600   5.361926   4.700564   5.380726
    24  H    5.678026   2.906642   4.262201   2.527469   3.271096
    25  H    6.556031   3.795337   5.210440   3.782897   4.044645
    26  O    7.431485   4.983456   4.566311   4.690660   5.910105
    27  H    7.340827   5.150650   4.338397   4.905199   6.132580
    28  O    5.359386   2.983208   2.632212   2.989425   3.940980
    29  O    6.346949   5.449856   5.618509   6.351749   5.674600
    30  O    4.540854   2.939706   4.747435   3.631645   2.464827
    31  H    5.412995   4.647025   4.750300   5.570688   4.883759
    32  H    4.930160   3.662203   5.277629   4.457310   3.210103
    33  H    5.236361   3.529369   5.463214   4.034002   3.000996
    34  H    6.570249   5.252817   5.597900   6.092118   5.516189
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960027   0.000000
    13  O    2.170226   2.995645   0.000000
    14  Cu   4.051312   4.692493   2.066849   0.000000
    15  Cl   5.271719   6.121705   3.174809   2.298151   0.000000
    16  C    5.684179   6.109486   4.292779   2.996358   3.765220
    17  C    6.517978   7.019853   4.784120   2.967696   3.489397
    18  C    7.841652   8.249766   6.211595   4.344841   4.924903
    19  H    7.816516   8.108376   6.376242   4.574450   5.592438
    20  H    8.496795   8.951334   6.723221   4.730356   5.115950
    21  H    8.408252   8.814051   6.846363   5.107509   5.431593
    22  N    5.942963   6.459396   4.094324   2.052104   3.128147
    23  H    6.843663   7.453075   4.972655   3.252349   2.992429
    24  H    6.190868   6.584076   4.539723   2.595387   4.072880
    25  H    6.589145   7.172347   4.598929   2.551156   3.067197
    26  O    6.593263   6.953942   5.409430   4.290112   4.778791
    27  H    6.296961   6.592896   5.395513   4.624915   5.178830
    28  O    4.488450   4.902597   3.264078   2.407859   3.576289
    29  O    3.983543   4.933273   2.927388   4.153373   3.314229
    30  O    4.854547   5.466643   3.123163   2.365143   3.457940
    31  H    3.053944   4.009945   2.068384   3.602557   3.327888
    32  H    4.877133   5.574978   3.179885   2.872889   3.431845
    33  H    5.794992   6.379291   4.035716   2.948677   3.843898
    34  H    4.433678   5.391626   2.935057   3.667935   2.436692
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514584   0.000000
    18  C    2.539479   1.522677   0.000000
    19  H    2.822281   2.166690   1.086464   0.000000
    20  H    3.463863   2.142741   1.084867   1.763831   0.000000
    21  H    2.789985   2.156527   1.083212   1.761196   1.759321
    22  N    2.433688   1.473059   2.497839   2.797001   2.721986
    23  H    2.075112   1.087379   2.144579   3.055430   2.478714
    24  H    2.877201   2.047310   2.556760   2.465344   2.758124
    25  H    3.269504   2.032279   2.828831   3.299039   2.665100
    26  O    1.314259   2.363202   2.798014   3.078112   3.819188
    27  H    1.874248   3.205781   3.727615   3.883967   4.766189
    28  O    1.210074   2.408252   3.599338   3.717943   4.458766
    29  O    6.063147   6.399178   7.918826   8.407758   8.286890
    30  O    5.236876   4.789962   5.913429   6.071202   5.938739
    31  H    5.635027   6.068065   7.583502   7.963296   8.014230
    32  H    5.820656   5.420729   6.631598   6.880958   6.641501
    33  H    5.570870   4.875253   5.829028   5.996914   5.686141
    34  H    5.491642   5.682619   7.187798   7.752478   7.498357
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428398   0.000000
    23  H    2.466982   2.068710   0.000000
    24  H    3.595574   1.011121   2.889083   0.000000
    25  H    3.755203   1.010011   2.230334   1.610164   0.000000
    26  O    2.534967   3.606212   2.709753   3.970126   4.355133
    27  H    3.455277   4.301491   3.532367   4.643561   5.117809
    28  O    3.976894   2.713750   2.922729   3.116314   3.626193
    29  O    8.377773   5.942931   6.078616   6.696116   6.099237
    30  O    6.850945   3.429243   5.007596   3.636852   3.341117
    31  H    8.095996   5.534870   5.907196   6.195455   5.808427
    32  H    7.518534   4.150775   5.486001   4.491225   3.986843
    33  H    6.812994   3.453857   5.080252   3.573207   3.135820
    34  H    7.635296   5.272576   5.271348   6.096713   5.349981
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962554   0.000000
    28  O    2.218862   2.302581   0.000000
    29  O    6.974170   6.950955   5.299114   0.000000
    30  O    6.547785   6.956978   4.732004   4.674901   0.000000
    31  H    6.604137   6.543345   4.745474   0.957886   4.207044
    32  H    7.113104   7.482715   5.266735   4.141289   0.957036
    33  H    6.863816   7.378419   5.246528   5.445625   0.956841
    34  H    6.411321   6.493438   4.873591   0.959668   4.317994
                   31         32         33         34
    31  H    0.000000
    32  H    3.785067   0.000000
    33  H    5.064600   1.525920   0.000000
    34  H    1.498299   3.842900   4.998266   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.11D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.343631   -0.681861   -0.581610
      2          6           0       -1.718295   -1.927712    0.010684
      3          6           0       -2.710554   -2.981440    0.482428
      4          1           0       -2.162609   -3.797641    0.940035
      5          1           0       -3.265371   -3.406889   -0.349096
      6          1           0       -3.411068   -2.582658    1.209215
      7          7           0       -0.783792   -1.470725    1.042823
      8          1           0       -1.113914   -2.339105   -0.795830
      9          1           0       -0.098943   -2.193724    1.203773
     10          1           0       -1.263713   -1.321061    1.921051
     11          8           0       -3.430511   -0.760625   -1.292519
     12          1           0       -3.791238   -1.648459   -1.349781
     13          8           0       -1.817136    0.410897   -0.435525
     14         29           0        0.015822    0.360623    0.518207
     15         17           0        0.585795    2.471270   -0.190171
     16          6           0        2.251124   -0.774239   -1.123034
     17          6           0        2.910528   -0.117703    0.072002
     18          6           0        4.203155   -0.798511    0.501140
     19          1           0        4.023550   -1.826023    0.805055
     20          1           0        4.633090   -0.259191    1.338532
     21          1           0        4.920142   -0.799981   -0.310818
     22          7           0        1.928294   -0.008319    1.164318
     23          1           0        3.128678    0.895257   -0.257719
     24          1           0        1.966581   -0.839142    1.739326
     25          1           0        2.205281    0.752982    1.767494
     26          8           0        3.108171   -1.135629   -2.051553
     27          1           0        2.636617   -1.498759   -2.808048
     28          8           0        1.054965   -0.915206   -1.239697
     29          8           0       -2.411479    3.086568   -1.463698
     30          8           0       -1.035992    1.059523    2.517989
     31          1           0       -2.555154    2.164813   -1.246278
     32          1           0       -1.579223    1.837969    2.396176
     33          1           0       -0.494781    1.238261    3.286551
     34          1           0       -1.504895    3.231593   -1.184350
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4607697      0.2997961      0.2501610
 Leave Link  202 at Thu May 27 01:29:12 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.7086159774 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2578
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     148
 GePol: Fraction of low-weight points (<1% of avg)   =       5.74%
 GePol: Cavity surface area                          =    339.591 Ang**2
 GePol: Cavity volume                                =    359.887 Ang**3
 Leave Link  301 at Thu May 27 01:29:12 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.08D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  5.13D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 27 01:29:12 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 27 01:29:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999161    0.039586   -0.007592   -0.007234 Ang=   4.69 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97668403967    
 Leave Link  401 at Thu May 27 01:29:16 2021, MaxMem=  4294967296 cpu:        52.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19938252.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2563.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.20D-15 for   2018    848.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2563.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.16D-07 for   2352   2345.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for   1445.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.59D-15 for   2566    463.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    852.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.64D-16 for   2570    306.
 E= -2900.37047614132    
 DIIS: error= 2.08D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.37047614132     IErMin= 1 ErrMin= 2.08D-02
 ErrMax= 2.08D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-01 BMatP= 9.09D-01
 IDIUse=3 WtCom= 7.92D-01 WtEn= 2.08D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.43D-02 MaxDP=1.60D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.40D-02    CP:  1.27D+00
 E= -2897.85324649017     Delta-E=        2.517229651146 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.59D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.37047614132     IErMin= 1 ErrMin= 2.08D-02
 ErrMax= 6.59D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D+01 BMatP= 9.09D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.955D+00 0.454D-01
 Coeff:      0.955D+00 0.454D-01
 Gap=    -0.445 Goal=   None    Shift=    0.000
 Gap=     0.482 Goal=   None    Shift=    0.000
 RMSDP=1.81D-01 MaxDP=3.74D+01 DE= 2.52D+00 OVMax= 6.20D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.21D-02    CP:  1.18D+00 -1.12D-01
 E= -2900.38768138779     Delta-E=       -2.534434897625 Rises=F Damp=F
 DIIS: error= 7.02D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.38768138779     IErMin= 3 ErrMin= 7.02D-03
 ErrMax= 7.02D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-01 BMatP= 9.09D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-01 0.699D-01 0.900D+00
 Coeff:      0.301D-01 0.699D-01 0.900D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.57D-02 MaxDP=2.03D+00 DE=-2.53D+00 OVMax= 1.90D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.45D-03    CP:  1.08D+00 -5.89D-02  5.44D-01
 E= -2900.40286373118     Delta-E=       -0.015182343385 Rises=F Damp=F
 DIIS: error= 8.31D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40286373118     IErMin= 4 ErrMin= 8.31D-04
 ErrMax= 8.31D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.00D-03 BMatP= 1.54D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.697D-03 0.128D-01 0.137D+00 0.850D+00
 Coeff:     -0.697D-03 0.128D-01 0.137D+00 0.850D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.08D-03 MaxDP=6.63D-01 DE=-1.52D-02 OVMax= 1.26D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.53D-03    CP:  1.06D+00 -5.24D-02  4.94D-01  1.08D+00
 E= -2900.40364048403     Delta-E=       -0.000776752846 Rises=F Damp=F
 DIIS: error= 4.80D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40364048403     IErMin= 5 ErrMin= 4.80D-04
 ErrMax= 4.80D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-03 BMatP= 4.00D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.914D-03 0.425D-03 0.485D-02 0.379D+00 0.617D+00
 Coeff:     -0.914D-03 0.425D-03 0.485D-02 0.379D+00 0.617D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=6.87D-04 MaxDP=1.41D-01 DE=-7.77D-04 OVMax= 4.58D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.15D-04    CP:  1.06D+00 -5.21D-02  5.06D-01  1.16D+00  1.07D+00
 E= -2900.40394358375     Delta-E=       -0.000303099725 Rises=F Damp=F
 DIIS: error= 2.63D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40394358375     IErMin= 6 ErrMin= 2.63D-04
 ErrMax= 2.63D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-04 BMatP= 1.64D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.565D-03-0.378D-03 0.159D-01 0.626D-01 0.227D+00 0.695D+00
 Coeff:     -0.565D-03-0.378D-03 0.159D-01 0.626D-01 0.227D+00 0.695D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=8.89D-04 MaxDP=1.47D-01 DE=-3.03D-04 OVMax= 1.72D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.58D-04    CP:  1.07D+00 -5.34D-02  5.24D-01  1.11D+00  9.93D-01
                    CP:  1.07D+00
 E= -2900.40399449056     Delta-E=       -0.000050906805 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40399449056     IErMin= 7 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.31D-05 BMatP= 2.60D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-03-0.218D-03 0.133D-01-0.506D-01-0.443D-01 0.227D+00
 Coeff-Com:  0.855D+00
 Coeff:     -0.157D-03-0.218D-03 0.133D-01-0.506D-01-0.443D-01 0.227D+00
 Coeff:      0.855D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=4.72D-04 MaxDP=8.50D-02 DE=-5.09D-05 OVMax= 1.73D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.27D-05    CP:  1.07D+00 -5.38D-02  5.35D-01  1.08D+00  9.74D-01
                    CP:  1.15D+00  1.47D+00
 E= -2900.40400973702     Delta-E=       -0.000015246469 Rises=F Damp=F
 DIIS: error= 4.86D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40400973702     IErMin= 8 ErrMin= 4.86D-05
 ErrMax= 4.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.92D-06 BMatP= 4.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-04-0.768D-04 0.116D-02-0.189D-01-0.446D-01-0.729D-01
 Coeff-Com:  0.246D+00 0.889D+00
 Coeff:      0.164D-04-0.768D-04 0.116D-02-0.189D-01-0.446D-01-0.729D-01
 Coeff:      0.246D+00 0.889D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=2.25D-02 DE=-1.52D-05 OVMax= 1.09D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.43D-05    CP:  1.07D+00 -5.37D-02  5.39D-01  1.07D+00  9.79D-01
                    CP:  1.24D+00  1.72D+00  1.41D+00
 E= -2900.40401463041     Delta-E=       -0.000004893389 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40401463041     IErMin= 9 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-06 BMatP= 5.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-04 0.208D-04-0.995D-03 0.223D-02-0.773D-02-0.765D-01
 Coeff-Com: -0.707D-01 0.358D+00 0.796D+00
 Coeff:      0.293D-04 0.208D-04-0.995D-03 0.223D-02-0.773D-02-0.765D-01
 Coeff:     -0.707D-01 0.358D+00 0.796D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.82D-05 MaxDP=1.80D-02 DE=-4.89D-06 OVMax= 9.48D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.37D-05    CP:  1.07D+00 -5.34D-02  5.41D-01  1.06D+00  9.77D-01
                    CP:  1.26D+00  1.88D+00  1.71D+00  1.46D+00
 E= -2900.40401708453     Delta-E=       -0.000002454113 Rises=F Damp=F
 DIIS: error= 3.57D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40401708453     IErMin=10 ErrMin= 3.57D-05
 ErrMax= 3.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-06 BMatP= 2.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-05 0.713D-05 0.410D-03 0.366D-02 0.125D-01 0.244D-01
 Coeff-Com: -0.661D-01-0.281D+00-0.988D-01 0.141D+01
 Coeff:     -0.453D-05 0.713D-05 0.410D-03 0.366D-02 0.125D-01 0.244D-01
 Coeff:     -0.661D-01-0.281D+00-0.988D-01 0.141D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.17D-05 MaxDP=1.92D-02 DE=-2.45D-06 OVMax= 1.46D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.00D-05    CP:  1.07D+00 -5.33D-02  5.43D-01  1.06D+00  9.75D-01
                    CP:  1.27D+00  2.02D+00  2.00D+00  2.00D+00  1.79D+00
 E= -2900.40401978256     Delta-E=       -0.000002698038 Rises=F Damp=F
 DIIS: error= 3.01D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40401978256     IErMin=11 ErrMin= 3.01D-05
 ErrMax= 3.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.16D-07 BMatP= 1.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-04-0.121D-04 0.238D-03-0.370D-03 0.577D-02 0.473D-01
 Coeff-Com:  0.284D-01-0.234D+00-0.439D+00 0.275D+00 0.132D+01
 Coeff:     -0.139D-04-0.121D-04 0.238D-03-0.370D-03 0.577D-02 0.473D-01
 Coeff:      0.284D-01-0.234D+00-0.439D+00 0.275D+00 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.11D-05 MaxDP=8.97D-03 DE=-2.70D-06 OVMax= 1.64D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.72D-06    CP:  1.07D+00 -5.31D-02  5.44D-01  1.05D+00  9.74D-01
                    CP:  1.27D+00  2.09D+00  2.17D+00  2.35D+00  2.53D+00
                    CP:  1.73D+00
 E= -2900.40402220653     Delta-E=       -0.000002423967 Rises=F Damp=F
 DIIS: error= 2.39D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40402220653     IErMin=12 ErrMin= 2.39D-05
 ErrMax= 2.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.23D-07 BMatP= 7.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-05-0.328D-05-0.795D-03-0.423D-02-0.113D-01 0.605D-02
 Coeff-Com:  0.983D-01 0.158D+00-0.179D+00-0.137D+01 0.794D+00 0.151D+01
 Coeff:     -0.387D-05-0.328D-05-0.795D-03-0.423D-02-0.113D-01 0.605D-02
 Coeff:      0.983D-01 0.158D+00-0.179D+00-0.137D+01 0.794D+00 0.151D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.38D-05 MaxDP=9.40D-03 DE=-2.42D-06 OVMax= 2.61D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.07D+00 -5.30D-02  5.44D-01  1.05D+00  9.69D-01
                    CP:  1.23D+00  2.15D+00  2.28D+00  2.59D+00  3.00D+00
                    CP:  3.00D+00  2.54D+00
 E= -2900.40402491616     Delta-E=       -0.000002709628 Rises=F Damp=F
 DIIS: error= 1.33D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40402491616     IErMin=13 ErrMin= 1.33D-05
 ErrMax= 1.33D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.10D-07 BMatP= 5.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.734D-05 0.726D-05-0.866D-03-0.183D-02-0.928D-02-0.263D-01
 Coeff-Com:  0.349D-01 0.223D+00 0.200D+00-0.868D+00-0.504D+00 0.756D+00
 Coeff-Com:  0.120D+01
 Coeff:      0.734D-05 0.726D-05-0.866D-03-0.183D-02-0.928D-02-0.263D-01
 Coeff:      0.349D-01 0.223D+00 0.200D+00-0.868D+00-0.504D+00 0.756D+00
 Coeff:      0.120D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.27D-05 MaxDP=1.08D-02 DE=-2.71D-06 OVMax= 2.15D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  1.07D+00 -5.30D-02  5.44D-01  1.05D+00  9.62D-01
                    CP:  1.19D+00  2.18D+00  2.27D+00  2.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.46D+00
 E= -2900.40402602448     Delta-E=       -0.000001108325 Rises=F Damp=F
 DIIS: error= 5.72D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40402602448     IErMin=14 ErrMin= 5.72D-06
 ErrMax= 5.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-08 BMatP= 2.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.537D-05 0.132D-05-0.996D-04 0.380D-03 0.264D-03-0.835D-02
 Coeff-Com: -0.137D-01 0.146D-01 0.921D-01 0.104D+00-0.307D+00-0.172D+00
 Coeff-Com:  0.309D+00 0.981D+00
 Coeff:      0.537D-05 0.132D-05-0.996D-04 0.380D-03 0.264D-03-0.835D-02
 Coeff:     -0.137D-01 0.146D-01 0.921D-01 0.104D+00-0.307D+00-0.172D+00
 Coeff:      0.309D+00 0.981D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=3.59D-03 DE=-1.11D-06 OVMax= 5.59D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.38D-06    CP:  1.07D+00 -5.31D-02  5.43D-01  1.05D+00  9.59D-01
                    CP:  1.17D+00  2.18D+00  2.25D+00  2.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.90D+00  1.33D+00
 E= -2900.40402616095     Delta-E=       -0.000000136469 Rises=F Damp=F
 DIIS: error= 4.75D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40402616095     IErMin=15 ErrMin= 4.75D-06
 ErrMax= 4.75D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-08 BMatP= 4.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.658D-06-0.185D-05 0.253D-03 0.613D-03 0.271D-02 0.512D-02
 Coeff-Com: -0.136D-01-0.589D-01-0.342D-01 0.276D+00 0.655D-01-0.268D+00
 Coeff-Com: -0.261D+00 0.266D+00 0.102D+01
 Coeff:     -0.658D-06-0.185D-05 0.253D-03 0.613D-03 0.271D-02 0.512D-02
 Coeff:     -0.136D-01-0.589D-01-0.342D-01 0.276D+00 0.655D-01-0.268D+00
 Coeff:     -0.261D+00 0.266D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.21D-06 MaxDP=1.81D-03 DE=-1.36D-07 OVMax= 1.78D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  1.07D+00 -5.31D-02  5.43D-01  1.05D+00  9.58D-01
                    CP:  1.16D+00  2.17D+00  2.23D+00  2.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.44D+00  1.57D+00
 E= -2900.40402620625     Delta-E=       -0.000000045293 Rises=F Damp=F
 DIIS: error= 4.14D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40402620625     IErMin=16 ErrMin= 4.14D-06
 ErrMax= 4.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-08 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-05-0.178D-08 0.888D-04-0.132D-03-0.225D-04 0.294D-02
 Coeff-Com:  0.296D-02-0.806D-02-0.347D-01-0.147D-01 0.101D+00 0.377D-01
 Coeff-Com: -0.997D-01-0.293D+00 0.837D-02 0.130D+01
 Coeff:     -0.162D-05-0.178D-08 0.888D-04-0.132D-03-0.225D-04 0.294D-02
 Coeff:      0.296D-02-0.806D-02-0.347D-01-0.147D-01 0.101D+00 0.377D-01
 Coeff:     -0.997D-01-0.293D+00 0.837D-02 0.130D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.48D-06 MaxDP=1.39D-03 DE=-4.53D-08 OVMax= 1.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.07D+00 -5.31D-02  5.44D-01  1.05D+00  9.57D-01
                    CP:  1.16D+00  2.18D+00  2.22D+00  2.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.44D+00  1.73D+00
                    CP:  2.03D+00
 E= -2900.40402623733     Delta-E=       -0.000000031080 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40402623733     IErMin=17 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.42D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-06 0.406D-06-0.208D-03-0.402D-03-0.187D-02-0.306D-02
 Coeff-Com:  0.104D-01 0.421D-01 0.196D-01-0.199D+00-0.354D-01 0.193D+00
 Coeff-Com:  0.181D+00-0.234D+00-0.790D+00 0.248D+00 0.157D+01
 Coeff:     -0.330D-06 0.406D-06-0.208D-03-0.402D-03-0.187D-02-0.306D-02
 Coeff:      0.104D-01 0.421D-01 0.196D-01-0.199D+00-0.354D-01 0.193D+00
 Coeff:      0.181D+00-0.234D+00-0.790D+00 0.248D+00 0.157D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.73D-06 MaxDP=1.42D-03 DE=-3.11D-08 OVMax= 1.58D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.07D+00 -5.32D-02  5.44D-01  1.05D+00  9.55D-01
                    CP:  1.15D+00  2.18D+00  2.23D+00  2.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.41D+00  1.78D+00
                    CP:  3.00D+00  2.60D+00
 E= -2900.40402627169     Delta-E=       -0.000000034361 Rises=F Damp=F
 DIIS: error= 2.44D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40402627169     IErMin=18 ErrMin= 2.44D-06
 ErrMax= 2.44D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.89D-09 BMatP= 7.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-05 0.124D-05-0.135D-03 0.539D-04-0.331D-03-0.291D-02
 Coeff-Com: -0.730D-04 0.149D-01 0.319D-01-0.301D-01-0.843D-01 0.623D-02
 Coeff-Com:  0.114D+00 0.193D+00-0.163D+00-0.982D+00 0.218D+00 0.169D+01
 Coeff:      0.140D-05 0.124D-05-0.135D-03 0.539D-04-0.331D-03-0.291D-02
 Coeff:     -0.730D-04 0.149D-01 0.319D-01-0.301D-01-0.843D-01 0.623D-02
 Coeff:      0.114D+00 0.193D+00-0.163D+00-0.982D+00 0.218D+00 0.169D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.04D-06 MaxDP=1.40D-03 DE=-3.44D-08 OVMax= 1.83D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.23D-06    CP:  1.07D+00 -5.32D-02  5.44D-01  1.05D+00  9.54D-01
                    CP:  1.15D+00  2.19D+00  2.23D+00  2.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.37D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40402629723     Delta-E=       -0.000000025547 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40402629723     IErMin=19 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-09 BMatP= 3.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-06-0.555D-06 0.106D-03 0.144D-03 0.881D-03 0.155D-02
 Coeff-Com: -0.505D-02-0.215D-01-0.117D-01 0.975D-01 0.225D-01-0.937D-01
 Coeff-Com: -0.908D-01 0.106D+00 0.381D+00-0.874D-01-0.776D+00-0.836D-02
 Coeff-Com:  0.148D+01
 Coeff:      0.409D-06-0.555D-06 0.106D-03 0.144D-03 0.881D-03 0.155D-02
 Coeff:     -0.505D-02-0.215D-01-0.117D-01 0.975D-01 0.225D-01-0.937D-01
 Coeff:     -0.908D-01 0.106D+00 0.381D+00-0.874D-01-0.776D+00-0.836D-02
 Coeff:      0.148D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.93D-06 MaxDP=1.15D-03 DE=-2.55D-08 OVMax= 1.08D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  1.07D+00 -5.32D-02  5.44D-01  1.05D+00  9.53D-01
                    CP:  1.14D+00  2.19D+00  2.22D+00  2.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.35D+00  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.82D+00
 E= -2900.40402630483     Delta-E=       -0.000000007596 Rises=F Damp=F
 DIIS: error= 4.65D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40402630483     IErMin=20 ErrMin= 4.65D-07
 ErrMax= 4.65D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.73D-10 BMatP= 1.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-06-0.526D-06 0.941D-04 0.331D-04 0.448D-03 0.181D-02
 Coeff-Com: -0.168D-02-0.138D-01-0.174D-01 0.468D-01 0.404D-01-0.349D-01
 Coeff-Com: -0.743D-01-0.389D-01 0.185D+00 0.367D+00-0.354D+00-0.674D+00
 Coeff-Com:  0.537D+00 0.103D+01
 Coeff:     -0.365D-06-0.526D-06 0.941D-04 0.331D-04 0.448D-03 0.181D-02
 Coeff:     -0.168D-02-0.138D-01-0.174D-01 0.468D-01 0.404D-01-0.349D-01
 Coeff:     -0.743D-01-0.389D-01 0.185D+00 0.367D+00-0.354D+00-0.674D+00
 Coeff:      0.537D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=4.80D-04 DE=-7.60D-09 OVMax= 4.89D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40402630686     Delta-E=       -0.000000002030 Rises=F Damp=F
 DIIS: error= 2.76D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40402630686     IErMin=20 ErrMin= 2.76D-07
 ErrMax= 2.76D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-10 BMatP= 4.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-06-0.110D-04-0.438D-04-0.189D-03-0.266D-04 0.133D-02
 Coeff-Com:  0.350D-02-0.984D-03-0.192D-01 0.249D-02 0.217D-01 0.113D-01
 Coeff-Com: -0.468D-01-0.823D-01 0.141D+00 0.161D+00-0.199D+00-0.318D+00
 Coeff-Com:  0.281D+00 0.104D+01
 Coeff:     -0.214D-06-0.110D-04-0.438D-04-0.189D-03-0.266D-04 0.133D-02
 Coeff:      0.350D-02-0.984D-03-0.192D-01 0.249D-02 0.217D-01 0.113D-01
 Coeff:     -0.468D-01-0.823D-01 0.141D+00 0.161D+00-0.199D+00-0.318D+00
 Coeff:      0.281D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.76D-04 DE=-2.03D-09 OVMax= 1.71D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  1.00D+00
 E= -2900.40402630708     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40402630708     IErMin=20 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-11 BMatP= 1.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-04-0.733D-05-0.906D-04-0.336D-03 0.481D-03 0.294D-02
 Coeff-Com:  0.321D-02-0.111D-01-0.720D-02 0.905D-02 0.153D-01 0.232D-02
 Coeff-Com: -0.464D-01-0.602D-01 0.955D-01 0.120D+00-0.166D+00-0.197D+00
 Coeff-Com:  0.162D+00 0.108D+01
 Coeff:     -0.220D-04-0.733D-05-0.906D-04-0.336D-03 0.481D-03 0.294D-02
 Coeff:      0.321D-02-0.111D-01-0.720D-02 0.905D-02 0.153D-01 0.232D-02
 Coeff:     -0.464D-01-0.602D-01 0.955D-01 0.120D+00-0.166D+00-0.197D+00
 Coeff:      0.162D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.53D-07 MaxDP=1.06D-04 DE=-2.16D-10 OVMax= 6.20D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.00D+00  1.34D+00
 E= -2900.40402630702     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 2.00D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40402630708     IErMin=20 ErrMin= 2.00D-07
 ErrMax= 2.00D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-11 BMatP= 2.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.761D-05 0.304D-04-0.205D-04-0.232D-03-0.469D-03 0.487D-03
 Coeff-Com:  0.303D-02-0.105D-02-0.391D-02-0.136D-02 0.111D-01 0.150D-01
 Coeff-Com: -0.397D-01-0.303D-01 0.621D-01 0.605D-01-0.858D-01-0.244D+00
 Coeff-Com:  0.460D-01 0.121D+01
 Coeff:      0.761D-05 0.304D-04-0.205D-04-0.232D-03-0.469D-03 0.487D-03
 Coeff:      0.303D-02-0.105D-02-0.391D-02-0.136D-02 0.111D-01 0.150D-01
 Coeff:     -0.397D-01-0.303D-01 0.621D-01 0.605D-01-0.858D-01-0.244D+00
 Coeff:      0.460D-01 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=2.46D-05 DE= 5.55D-11 OVMax= 3.32D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.23D-08    CP:  1.00D+00  1.42D+00  1.37D+00
 E= -2900.40402630713     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40402630713     IErMin=20 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.40D-12 BMatP= 1.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-05-0.164D-04-0.526D-04 0.213D-04 0.356D-04 0.940D-04
 Coeff-Com: -0.323D-04-0.213D-03-0.110D-03 0.850D-03 0.283D-02 0.732D-03
 Coeff-Com: -0.107D-01-0.415D-02 0.274D-01 0.176D-01-0.577D-01-0.221D+00
 Coeff-Com:  0.166D+00 0.108D+01
 Coeff:     -0.306D-05-0.164D-04-0.526D-04 0.213D-04 0.356D-04 0.940D-04
 Coeff:     -0.323D-04-0.213D-03-0.110D-03 0.850D-03 0.283D-02 0.732D-03
 Coeff:     -0.107D-01-0.415D-02 0.274D-01 0.176D-01-0.577D-01-0.221D+00
 Coeff:      0.166D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.84D-08 MaxDP=1.04D-05 DE=-1.13D-10 OVMax= 2.66D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  1.00D+00  1.42D+00  1.32D+00  1.85D+00
 E= -2900.40402630721     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40402630721     IErMin=20 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.51D-12 BMatP= 6.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-04 0.548D-04 0.605D-04-0.303D-03-0.828D-03 0.522D-03
 Coeff-Com:  0.141D-02 0.573D-03-0.532D-02-0.791D-02 0.210D-01 0.171D-01
 Coeff-Com: -0.339D-01-0.377D-01 0.510D-01 0.156D+00-0.299D-01-0.826D+00
 Coeff-Com:  0.859D-01 0.161D+01
 Coeff:      0.251D-04 0.548D-04 0.605D-04-0.303D-03-0.828D-03 0.522D-03
 Coeff:      0.141D-02 0.573D-03-0.532D-02-0.791D-02 0.210D-01 0.171D-01
 Coeff:     -0.339D-01-0.377D-01 0.510D-01 0.156D+00-0.299D-01-0.826D+00
 Coeff:      0.859D-01 0.161D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=2.71D-05 DE=-7.82D-11 OVMax= 4.29D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.75D-08    CP:  1.00D+00  1.43D+00  1.57D+00  3.00D+00  1.80D+00
 E= -2900.40402630717     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40402630721     IErMin=20 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-12 BMatP= 4.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.819D-04 0.150D-03-0.344D-04-0.621D-03 0.226D-03 0.758D-03
 Coeff-Com:  0.108D-03-0.331D-02-0.461D-02 0.107D-01 0.135D-01-0.142D-01
 Coeff-Com: -0.355D-01 0.102D-01 0.109D+00 0.162D+00-0.435D+00-0.897D+00
 Coeff-Com:  0.515D+00 0.157D+01
 Coeff:      0.819D-04 0.150D-03-0.344D-04-0.621D-03 0.226D-03 0.758D-03
 Coeff:      0.108D-03-0.331D-02-0.461D-02 0.107D-01 0.135D-01-0.142D-01
 Coeff:     -0.355D-01 0.102D-01 0.109D+00 0.162D+00-0.435D+00-0.897D+00
 Coeff:      0.515D+00 0.157D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.93D-05 DE= 4.00D-11 OVMax= 5.68D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.26D-08    CP:  1.00D+00  1.46D+00  1.77D+00  3.00D+00  2.61D+00
                    CP:  1.93D+00
 E= -2900.40402630728     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 5.25D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40402630728     IErMin=20 ErrMin= 5.25D-08
 ErrMax= 5.25D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.72D-13 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-04 0.375D-04 0.180D-03-0.941D-04-0.319D-03-0.119D-03
 Coeff-Com:  0.222D-02 0.242D-02-0.125D-01-0.422D-02 0.219D-01 0.104D-01
 Coeff-Com: -0.354D-01-0.678D-01 0.828D-01 0.409D+00-0.330D+00-0.882D+00
 Coeff-Com:  0.398D+00 0.141D+01
 Coeff:     -0.696D-04 0.375D-04 0.180D-03-0.941D-04-0.319D-03-0.119D-03
 Coeff:      0.222D-02 0.242D-02-0.125D-01-0.422D-02 0.219D-01 0.104D-01
 Coeff:     -0.354D-01-0.678D-01 0.828D-01 0.409D+00-0.330D+00-0.882D+00
 Coeff:      0.398D+00 0.141D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.85D-05 DE=-1.07D-10 OVMax= 4.67D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.58D-08    CP:  1.00D+00  1.50D+00  1.95D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  1.76D+00
 E= -2900.40402630733     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 9.55D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40402630733     IErMin=20 ErrMin= 9.55D-09
 ErrMax= 9.55D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-13 BMatP= 8.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.550D-04 0.110D-03-0.200D-03-0.216D-03 0.553D-04 0.124D-02
 Coeff-Com:  0.121D-02-0.497D-02-0.282D-02 0.764D-02 0.694D-02-0.102D-01
 Coeff-Com: -0.294D-01 0.271D-02 0.138D+00 0.324D-01-0.228D+00-0.128D+00
 Coeff-Com:  0.266D+00 0.948D+00
 Coeff:      0.550D-04 0.110D-03-0.200D-03-0.216D-03 0.553D-04 0.124D-02
 Coeff:      0.121D-02-0.497D-02-0.282D-02 0.764D-02 0.694D-02-0.102D-01
 Coeff:     -0.294D-01 0.271D-02 0.138D+00 0.324D-01-0.228D+00-0.128D+00
 Coeff:      0.266D+00 0.948D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.16D-08 MaxDP=5.50D-06 DE=-5.09D-11 OVMax= 8.72D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.52D+00  1.99D+00  3.00D+00  3.00D+00
                    CP:  2.85D+00  1.84D+00  1.01D+00
 E= -2900.40402630727     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 6.39D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40402630733     IErMin=20 ErrMin= 6.39D-09
 ErrMax= 6.39D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.14D-14 BMatP= 1.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-04-0.847D-05 0.571D-04 0.277D-04-0.228D-03-0.195D-03
 Coeff-Com:  0.139D-02-0.663D-05-0.259D-02 0.555D-03 0.460D-02 0.254D-02
 Coeff-Com: -0.217D-01-0.250D-01 0.100D+00 0.797D-01-0.156D+00-0.171D+00
 Coeff-Com:  0.363D+00 0.825D+00
 Coeff:     -0.223D-04-0.847D-05 0.571D-04 0.277D-04-0.228D-03-0.195D-03
 Coeff:      0.139D-02-0.663D-05-0.259D-02 0.555D-03 0.460D-02 0.254D-02
 Coeff:     -0.217D-01-0.250D-01 0.100D+00 0.797D-01-0.156D+00-0.171D+00
 Coeff:      0.363D+00 0.825D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.04D-09 MaxDP=1.31D-06 DE= 6.00D-11 OVMax= 2.93D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.55D-09    CP:  1.00D+00  1.52D+00  2.00D+00  3.00D+00  3.00D+00
                    CP:  2.86D+00  1.86D+00  1.09D+00  1.27D+00
 E= -2900.40402630720     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 5.96D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40402630733     IErMin=20 ErrMin= 5.96D-09
 ErrMax= 5.96D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-14 BMatP= 4.14D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.819D-05 0.240D-04 0.407D-04-0.171D-03-0.349D-03 0.581D-03
 Coeff-Com:  0.968D-03-0.988D-03-0.219D-02 0.167D-02 0.725D-02 0.111D-02
 Coeff-Com: -0.346D-01-0.629D-02 0.639D-01 0.171D-01-0.835D-01-0.123D+00
 Coeff-Com:  0.635D-01 0.109D+01
 Coeff:     -0.819D-05 0.240D-04 0.407D-04-0.171D-03-0.349D-03 0.581D-03
 Coeff:      0.968D-03-0.988D-03-0.219D-02 0.167D-02 0.725D-02 0.111D-02
 Coeff:     -0.346D-01-0.629D-02 0.639D-01 0.171D-01-0.835D-01-0.123D+00
 Coeff:      0.635D-01 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.97D-09 MaxDP=9.27D-07 DE= 7.28D-11 OVMax= 1.32D-07

 Error on total polarization charges =  0.01439
 SCF Done:  E(UBHandHLYP) =  -2900.40402631     A.U. after   30 cycles
            NFock= 30  Conv=0.50D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890725843282D+03 PE=-1.080166771134D+04 EE= 3.042829225774D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu May 27 01:36:03 2021, MaxMem=  4294967296 cpu:      6472.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.15659863D+03


 **** Warning!!: The largest beta MO coefficient is  0.15543820D+03

 Leave Link  801 at Thu May 27 01:36:03 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 27 01:36:04 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 27 01:36:04 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 27 01:43:27 2021, MaxMem=  4294967296 cpu:      7048.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.23D+02 2.10D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.09D+01 4.08D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.54D-01 1.12D-01.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.47D-03 3.35D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.31D-05 4.67D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.87D-07 2.87D-05.
     97 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.80D-09 3.37D-06.
     34 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 2.49D-11 3.99D-07.
      3 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.86D-13 1.93D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.00D-15 2.61D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 5.45D-16 1.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 27 02:16:37 2021, MaxMem=  4294967296 cpu:     31804.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Thu May 27 02:16:50 2021, MaxMem=  4294967296 cpu:       203.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 27 02:16:50 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 27 02:22:13 2021, MaxMem=  4294967296 cpu:      5164.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.07393198D-01-6.50935803D+00 3.56897961D+00
 Polarizability= 1.87532760D+02 9.13550339D+00 1.78565475D+02
                 5.63139989D+00 4.53851126D-01 1.59205805D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000009593   -0.000100408   -0.000220029
      2        6           0.000198431    0.001158606   -0.000977879
      3        6           0.000090056   -0.000022729    0.000093162
      4        1          -0.000083876    0.000044831    0.000028975
      5        1          -0.000083124    0.000022330    0.000105147
      6        1           0.000120274    0.000069913    0.000372877
      7        7           0.000592633   -0.000831547   -0.000085951
      8        1          -0.000233236    0.000234747   -0.000488411
      9        1           0.000105168   -0.000298987    0.000606780
     10        1          -0.000390085    0.000001599    0.000310873
     11        8           0.000157672   -0.000125623    0.000222175
     12        1          -0.000059063   -0.000080087    0.000154785
     13        8          -0.001039589   -0.000676670   -0.000550510
     14       29           0.000102576    0.000226371    0.000146434
     15       17           0.000001557    0.000074810   -0.000003867
     16        6           0.000130001   -0.000218421   -0.000067159
     17        6           0.000090159   -0.000012340    0.000003873
     18        6          -0.000043227    0.000006549    0.000022366
     19        1          -0.000111506    0.000001530    0.000032008
     20        1          -0.000014934    0.000002411    0.000061534
     21        1           0.000029290    0.000027145    0.000041161
     22        7           0.000008007    0.000208087   -0.000030510
     23        1           0.000054008    0.000121441   -0.000000237
     24        1          -0.000052743   -0.000286898   -0.000146144
     25        1          -0.000079454   -0.000064252    0.000065991
     26        8          -0.000080567    0.000000595    0.000063041
     27        1           0.000056207    0.000004114    0.000066138
     28        8           0.000468783    0.000049809   -0.000081766
     29        8           0.000154834    0.000505583    0.000085854
     30        8          -0.000036656   -0.000099505    0.000132955
     31        1           0.000089562    0.000064077    0.000050037
     32        1           0.000011112    0.000008219    0.000038643
     33        1          -0.000015550   -0.000057338   -0.000037305
     34        1          -0.000127129    0.000042037   -0.000015041
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001158606 RMS     0.000273979
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 27 02:22:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003465169 RMS     0.000421250
 Search for a local minimum.
 Step number  19 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42125D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.71D-04 DEPred=-3.42D-04 R=-4.99D-01
 Trust test=-4.99D-01 RLast= 7.17D-01 DXMaxT set to 1.50D-01
 ITU= -1  1  0  0 -1  1  0  0  0  0  0 -1  0 -1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.66820.
 Iteration  1 RMS(Cart)=  0.07994943 RMS(Int)=  0.00205284
 Iteration  2 RMS(Cart)=  0.00383321 RMS(Int)=  0.00019346
 Iteration  3 RMS(Cart)=  0.00000415 RMS(Int)=  0.00019344
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019344
 ITry= 1 IFail=0 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86217  -0.00077  -0.00058   0.00000  -0.00074   2.86143
    R2        2.45875  -0.00037   0.00016   0.00000   0.00016   2.45891
    R3        2.30876  -0.00051  -0.00065   0.00000  -0.00094   2.30782
    R4        2.87677  -0.00013   0.00310   0.00000   0.00310   2.87987
    R5        2.76923   0.00094   0.00249   0.00000   0.00266   2.77189
    R6        2.05710   0.00022   0.00054   0.00000   0.00054   2.05765
    R7        2.04914  -0.00006  -0.00012   0.00000  -0.00012   2.04902
    R8        2.05299  -0.00006  -0.00073   0.00000  -0.00073   2.05226
    R9        2.05100   0.00024   0.00054   0.00000   0.00054   2.05154
   R10        1.90633   0.00019   0.00034   0.00000   0.00034   1.90667
   R11        1.91228   0.00040   0.00038   0.00000   0.00037   1.91265
   R12        3.90421   0.00019   0.00519   0.00000   0.00568   3.90989
   R13        4.65785  -0.00005  -0.06355   0.00000  -0.06378   4.59407
   R14        1.81419   0.00000  -0.00037   0.00000  -0.00037   1.81381
   R15        3.90578   0.00059  -0.01412   0.00000  -0.01423   3.89155
   R16        4.34288   0.00064   0.00265   0.00000   0.00265   4.34552
   R17        3.87791   0.00045  -0.00014   0.00000  -0.00015   3.87777
   R18        4.46947   0.00020   0.03924   0.00000   0.03930   4.50878
   R19        4.60468   0.00037  -0.02009   0.00000  -0.02009   4.58459
   R20        2.86215  -0.00021  -0.00081   0.00000  -0.00081   2.86134
   R21        2.48359  -0.00011   0.00004   0.00000   0.00004   2.48364
   R22        2.28671  -0.00040  -0.00016   0.00000  -0.00016   2.28655
   R23        2.87744  -0.00009  -0.00018   0.00000  -0.00018   2.87726
   R24        2.78368   0.00034  -0.00004   0.00000  -0.00004   2.78364
   R25        2.05485   0.00012  -0.00007   0.00000  -0.00007   2.05478
   R26        2.05312   0.00006   0.00007   0.00000   0.00007   2.05319
   R27        2.05010   0.00004   0.00004   0.00000   0.00004   2.05014
   R28        2.04697   0.00000   0.00000   0.00000   0.00000   2.04698
   R29        1.91074   0.00027  -0.00012   0.00000  -0.00012   1.91062
   R30        1.90864   0.00001   0.00030   0.00000   0.00030   1.90894
   R31        1.81896  -0.00007  -0.00016   0.00000  -0.00016   1.81881
   R32        1.81014  -0.00012  -0.00028   0.00000  -0.00028   1.80986
   R33        1.81351  -0.00005   0.00016   0.00000   0.00016   1.81367
   R34        1.80854   0.00002  -0.00006   0.00000  -0.00006   1.80847
   R35        1.80817  -0.00001  -0.00004   0.00000  -0.00004   1.80813
    A1        2.10454   0.00000  -0.00194   0.00000  -0.00209   2.10246
    A2        2.10719  -0.00016   0.00445   0.00000   0.00474   2.11193
    A3        2.07083   0.00017  -0.00242   0.00000  -0.00257   2.06827
    A4        2.00582  -0.00002  -0.00779   0.00000  -0.00796   1.99786
    A5        1.85689   0.00021   0.00648   0.00000   0.00710   1.86400
    A6        1.82385  -0.00012   0.00556   0.00000   0.00544   1.82929
    A7        1.99682  -0.00073  -0.01218   0.00000  -0.01253   1.98429
    A8        1.90698   0.00025   0.00178   0.00000   0.00189   1.90887
    A9        1.86046   0.00050   0.00867   0.00000   0.00869   1.86915
   A10        1.89908   0.00016   0.00059   0.00000   0.00059   1.89967
   A11        1.94632   0.00023   0.00710   0.00000   0.00710   1.95342
   A12        1.95399  -0.00048  -0.00648   0.00000  -0.00648   1.94751
   A13        1.86115  -0.00005   0.00181   0.00000   0.00182   1.86298
   A14        1.89665   0.00004   0.00013   0.00000   0.00013   1.89678
   A15        1.90372   0.00013  -0.00291   0.00000  -0.00291   1.90081
   A16        1.89843   0.00048   0.00292   0.00000   0.00276   1.90119
   A17        1.93366  -0.00026  -0.00681   0.00000  -0.00697   1.92669
   A18        1.92238  -0.00018   0.01803   0.00000   0.01848   1.94086
   A19        1.86450  -0.00014   0.00059   0.00000   0.00039   1.86489
   A20        1.99661   0.00001   0.00038   0.00000   0.00040   1.99701
   A21        1.84713   0.00006  -0.01690   0.00000  -0.01677   1.83036
   A22        1.88516  -0.00010   0.02707   0.00000   0.02812   1.91328
   A23        1.98499  -0.00017   0.00303   0.00000   0.00303   1.98802
   A24        1.99939   0.00045   0.01193   0.00000   0.01226   2.01165
   A25        1.36484  -0.00027   0.00520   0.00000   0.00554   1.37039
   A26        1.69248  -0.00014  -0.00251   0.00000  -0.00256   1.68992
   A27        1.44559  -0.00007  -0.01601   0.00000  -0.01567   1.42991
   A28        1.62620   0.00065   0.00129   0.00000   0.00112   1.62732
   A29        1.55938  -0.00005  -0.01266   0.00000  -0.01296   1.54642
   A30        1.60183  -0.00022  -0.00217   0.00000  -0.00208   1.59975
   A31        1.67049   0.00005   0.00314   0.00000   0.00287   1.67336
   A32        1.77355  -0.00045  -0.02140   0.00000  -0.02111   1.75244
   A33        1.77168   0.00347   0.02455   0.00000   0.02455   1.79623
   A34        1.97439  -0.00022   0.00049   0.00000   0.00049   1.97488
   A35        2.16148   0.00029  -0.00099   0.00000  -0.00099   2.16049
   A36        2.14655  -0.00007   0.00054   0.00000   0.00054   2.14710
   A37        1.98030  -0.00031  -0.00002   0.00000  -0.00002   1.98028
   A38        1.90389   0.00111  -0.00165   0.00000  -0.00165   1.90223
   A39        1.82544  -0.00024   0.00078   0.00000   0.00078   1.82623
   A40        1.97172  -0.00083  -0.00020   0.00000  -0.00020   1.97152
   A41        1.90886   0.00031   0.00078   0.00000   0.00078   1.90964
   A42        1.86445   0.00002   0.00045   0.00000   0.00045   1.86490
   A43        1.94051  -0.00013   0.00016   0.00000   0.00016   1.94067
   A44        1.90890  -0.00002  -0.00009   0.00000  -0.00009   1.90881
   A45        1.92971   0.00004  -0.00003   0.00000  -0.00003   1.92968
   A46        1.89626   0.00003  -0.00012   0.00000  -0.00012   1.89614
   A47        1.89422   0.00007   0.00011   0.00000   0.00011   1.89433
   A48        1.89331   0.00000  -0.00004   0.00000  -0.00004   1.89327
   A49        1.98374   0.00242   0.00128   0.00000   0.00126   1.98499
   A50        1.94128  -0.00071  -0.00188   0.00000  -0.00186   1.93943
   A51        1.88399  -0.00066   0.00149   0.00000   0.00149   1.88548
   A52        1.91286  -0.00074  -0.00145   0.00000  -0.00145   1.91141
   A53        1.89225  -0.00089   0.00038   0.00000   0.00039   1.89264
   A54        1.84351   0.00045   0.00021   0.00000   0.00022   1.84373
   A55        1.91720   0.00002   0.00013   0.00000   0.00013   1.91733
   A56        1.79368  -0.00009  -0.00077   0.00000  -0.00077   1.79291
   A57        1.10506   0.00011  -0.00155   0.00000  -0.00124   1.10381
   A58        2.34946   0.00001   0.00782   0.00000   0.00787   2.35733
   A59        2.01219  -0.00006  -0.01298   0.00000  -0.01318   1.99901
   A60        1.96618  -0.00007   0.00262   0.00000   0.00234   1.96852
   A61        2.07465   0.00001   0.01170   0.00000   0.01186   2.08651
   A62        1.84559   0.00003  -0.00018   0.00000  -0.00007   1.84552
   A63        2.99104   0.00038   0.00648   0.00000   0.00667   2.99771
   A64        3.05732  -0.00041   0.00268   0.00000   0.00298   3.06030
   A65        2.65306   0.00107   0.01255   0.00000   0.01255   2.66561
   A66        3.11528  -0.00003  -0.01130   0.00000  -0.01114   3.10414
   A67        2.93683   0.00045   0.03346   0.00000   0.03351   2.97034
   A68        3.09835   0.00009   0.03419   0.00000   0.03419   3.13253
    D1       -0.62861  -0.00034  -0.06558   0.00000  -0.06560  -0.69421
    D2       -2.85763   0.00046  -0.04914   0.00000  -0.04904  -2.90667
    D3        1.46107  -0.00013  -0.06401   0.00000  -0.06406   1.39700
    D4        2.55126  -0.00066  -0.06843   0.00000  -0.06829   2.48297
    D5        0.32224   0.00014  -0.05200   0.00000  -0.05173   0.27051
    D6       -1.64224  -0.00045  -0.06686   0.00000  -0.06675  -1.70900
    D7        0.05308  -0.00001  -0.01090   0.00000  -0.01083   0.04226
    D8       -3.12601   0.00029  -0.00797   0.00000  -0.00804  -3.13405
    D9        0.08496  -0.00020  -0.00637   0.00000  -0.00658   0.07838
   D10       -3.01908  -0.00051  -0.00918   0.00000  -0.00923  -3.02831
   D11       -3.08247   0.00017  -0.01501   0.00000  -0.01517  -3.09764
   D12        1.15263   0.00000  -0.02183   0.00000  -0.02199   1.13064
   D13       -0.98585   0.00002  -0.01850   0.00000  -0.01866  -1.00451
   D14       -0.92614  -0.00017  -0.02273   0.00000  -0.02259  -0.94873
   D15       -2.97423  -0.00034  -0.02956   0.00000  -0.02941  -3.00364
   D16        1.17048  -0.00032  -0.02622   0.00000  -0.02608   1.14439
   D17        1.15773   0.00017  -0.01839   0.00000  -0.01837   1.13935
   D18       -0.89036   0.00000  -0.02521   0.00000  -0.02519  -0.91556
   D19       -3.02884   0.00001  -0.02188   0.00000  -0.02186  -3.05070
   D20       -2.75534  -0.00024   0.06685   0.00000   0.06669  -2.68864
   D21        1.48344  -0.00021   0.06831   0.00000   0.06859   1.55203
   D22       -0.55426  -0.00002   0.08234   0.00000   0.08223  -0.47203
   D23        1.29351   0.00014   0.08065   0.00000   0.08053   1.37404
   D24       -0.75090   0.00017   0.08211   0.00000   0.08242  -0.66848
   D25       -2.78860   0.00036   0.09614   0.00000   0.09606  -2.69254
   D26       -0.81628  -0.00007   0.07991   0.00000   0.07983  -0.73646
   D27       -2.86069  -0.00004   0.08137   0.00000   0.08172  -2.77897
   D28        1.38479   0.00015   0.09540   0.00000   0.09536   1.48015
   D29       -2.06400   0.00022   0.06744   0.00000   0.06648  -1.99752
   D30        2.15406  -0.00012   0.06730   0.00000   0.06675   2.22080
   D31        0.01955  -0.00010   0.07544   0.00000   0.07496   0.09450
   D32        0.48609  -0.00027  -0.06965   0.00000  -0.06963   0.41646
   D33       -2.45074  -0.00072  -0.10311   0.00000  -0.10314  -2.55388
   D34        2.07143  -0.00027  -0.08012   0.00000  -0.08049   1.99094
   D35        2.63060   0.00023  -0.05103   0.00000  -0.05101   2.57959
   D36       -0.30623  -0.00023  -0.08448   0.00000  -0.08452  -0.39075
   D37       -2.06724   0.00022  -0.06150   0.00000  -0.06187  -2.12911
   D38       -1.60486   0.00010  -0.06102   0.00000  -0.06122  -1.66608
   D39        1.74149  -0.00035  -0.09447   0.00000  -0.09473   1.64676
   D40       -0.01953   0.00010  -0.07149   0.00000  -0.07207  -0.09160
   D41        0.62076  -0.00024  -0.06185   0.00000  -0.06186   0.55891
   D42        2.76784   0.00029  -0.04076   0.00000  -0.04083   2.72701
   D43       -1.43198   0.00004  -0.05437   0.00000  -0.05471  -1.48669
   D44       -0.01839   0.00009  -0.07067   0.00000  -0.07030  -0.08869
   D45        1.66231   0.00009  -0.07142   0.00000  -0.07117   1.59114
   D46       -1.95762   0.00003  -0.08842   0.00000  -0.08838  -2.04601
   D47       -0.32308   0.00007   0.04377   0.00000   0.04390  -0.27918
   D48        2.84483   0.00009   0.05506   0.00000   0.05504   2.89987
   D49       -1.76835   0.00013   0.05749   0.00000   0.05719  -1.71115
   D50        1.59083   0.00015   0.06315   0.00000   0.06288   1.65371
   D51       -0.50767  -0.00005   0.05707   0.00000   0.05678  -0.45089
   D52       -2.57380   0.00051   0.06795   0.00000   0.06774  -2.50606
   D53        0.14712  -0.00004   0.00620   0.00000   0.00622   0.15333
   D54        3.08760   0.00042   0.04027   0.00000   0.04032   3.12793
   D55       -1.41774  -0.00005   0.01864   0.00000   0.01900  -1.39874
   D56        1.94441   0.00034   0.01974   0.00000   0.01971   1.96412
   D57       -0.22446   0.00004   0.02219   0.00000   0.02216  -0.20230
   D58       -2.23921   0.00028   0.02208   0.00000   0.02204  -2.21717
   D59       -1.19242   0.00017   0.00251   0.00000   0.00252  -1.18990
   D60        2.92190  -0.00013   0.00495   0.00000   0.00497   2.92687
   D61        0.90714   0.00011   0.00485   0.00000   0.00485   0.91199
   D62       -2.87147   0.00020   0.00081   0.00000   0.00110  -2.87037
   D63        1.24285  -0.00011   0.00326   0.00000   0.00355   1.24639
   D64       -0.77191   0.00013   0.00315   0.00000   0.00342  -0.76848
   D65        0.00863  -0.00004   0.03262   0.00000   0.03260   0.04123
   D66       -2.25925  -0.00008   0.02480   0.00000   0.02461  -2.23465
   D67        1.85165  -0.00006   0.01188   0.00000   0.01177   1.86342
   D68        1.37328  -0.00030   0.03949   0.00000   0.03977   1.41305
   D69       -0.89460  -0.00035   0.03167   0.00000   0.03178  -0.86283
   D70       -3.06689  -0.00033   0.01875   0.00000   0.01894  -3.04794
   D71        2.99862   0.00034   0.03945   0.00000   0.03956   3.03818
   D72        0.73073   0.00030   0.03163   0.00000   0.03157   0.76230
   D73       -1.44155   0.00032   0.01871   0.00000   0.01874  -1.42281
   D74       -1.66135   0.00007   0.03544   0.00000   0.03565  -1.62570
   D75        2.35395   0.00003   0.02762   0.00000   0.02765   2.38160
   D76        0.18167   0.00005   0.01471   0.00000   0.01482   0.19649
   D77       -0.11815   0.00000  -0.01255   0.00000  -0.01255  -0.13070
   D78       -0.72081  -0.00014  -0.00311   0.00000  -0.00311  -0.72392
   D79       -2.93556   0.00031  -0.00150   0.00000  -0.00150  -2.93706
   D80        1.35816  -0.00008  -0.00167   0.00000  -0.00167   1.35648
   D81        2.46175  -0.00005  -0.00441   0.00000  -0.00441   2.45734
   D82        0.24700   0.00039  -0.00280   0.00000  -0.00280   0.24420
   D83       -1.74247   0.00000  -0.00297   0.00000  -0.00297  -1.74544
   D84       -3.08394   0.00005   0.00214   0.00000   0.00214  -3.08180
   D85        0.01709  -0.00003   0.00339   0.00000   0.00339   0.02047
   D86       -1.07742  -0.00031   0.00599   0.00000   0.00599  -1.07143
   D87        3.11165  -0.00026   0.00610   0.00000   0.00610   3.11775
   D88        1.02791  -0.00027   0.00622   0.00000   0.00622   1.03412
   D89        1.10124   0.00027   0.00356   0.00000   0.00356   1.10480
   D90       -0.99288   0.00032   0.00367   0.00000   0.00367  -0.98921
   D91       -3.07662   0.00030   0.00378   0.00000   0.00378  -3.07284
   D92       -3.10791  -0.00003   0.00452   0.00000   0.00452  -3.10339
   D93        1.08116   0.00002   0.00462   0.00000   0.00462   1.08578
   D94       -1.00258   0.00000   0.00474   0.00000   0.00474  -0.99784
   D95       -0.61410  -0.00021   0.00547   0.00000   0.00547  -0.60863
   D96        1.57005   0.00007   0.00280   0.00000   0.00280   1.57285
   D97       -2.70899  -0.00029   0.00250   0.00000   0.00250  -2.70649
   D98       -2.83372  -0.00005   0.00696   0.00000   0.00696  -2.82676
   D99       -0.64958   0.00022   0.00429   0.00000   0.00430  -0.64528
   D100       1.35458  -0.00013   0.00399   0.00000   0.00399   1.35857
   D101       1.34985   0.00005   0.00582   0.00000   0.00582   1.35566
   D102      -2.74920   0.00032   0.00315   0.00000   0.00316  -2.74604
   D103      -0.74504  -0.00003   0.00285   0.00000   0.00285  -0.74219
         Item               Value     Threshold  Converged?
 Maximum Force            0.003465     0.000450     NO 
 RMS     Force            0.000421     0.000300     NO 
 Maximum Displacement     0.352966     0.001800     NO 
 RMS     Displacement     0.079760     0.001200     NO 
 Predicted change in Energy=-1.083193D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 27 02:22:13 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.177549    0.642845   -0.980638
      2          6           0       -2.181684   -0.870095   -1.042345
      3          6           0       -3.569289   -1.499361   -1.010271
      4          1           0       -3.464566   -2.578581   -1.013607
      5          1           0       -4.152969   -1.238997   -1.888307
      6          1           0       -4.120276   -1.206275   -0.121959
      7          7           0       -1.296319   -1.340476    0.028373
      8          1           0       -1.697446   -1.111453   -1.987265
      9          1           0       -0.933672   -2.248161   -0.221844
     10          1           0       -1.815769   -1.459105    0.888900
     11          8           0       -3.066850    1.332147   -1.634188
     12          1           0       -3.710370    0.793946   -2.100551
     13          8           0       -1.322088    1.244379   -0.349939
     14         29           0        0.153526    0.067044    0.473009
     15         17           0        1.518560    1.862896    0.919699
     16          6           0        2.226120   -0.998119   -1.405371
     17          6           0        2.766862   -1.254500   -0.014493
     18          6           0        3.633579   -2.502874    0.078350
     19          1           0        3.068008   -3.393806   -0.180207
     20          1           0        4.003684   -2.609275    1.092589
     21          1           0        4.482199   -2.427476   -0.590611
     22          7           0        1.646472   -1.260416    0.941816
     23          1           0        3.369723   -0.378313    0.211716
     24          1           0        1.283759   -2.199919    1.031316
     25          1           0        2.004489   -1.018611    1.854938
     26          8           0        3.111195   -1.216080   -2.352195
     27          1           0        2.736276   -0.988269   -3.208868
     28          8           0        1.108302   -0.592197   -1.628487
     29          8           0       -0.724054    4.159696    0.118886
     30          8           0       -1.027592    0.136671    2.544923
     31          1           0       -1.227222    3.399845   -0.175575
     32          1           0       -1.274724    1.025032    2.801041
     33          1           0       -0.637613   -0.259050    3.323914
     34          1           0        0.088693    3.763330    0.440547
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514204   0.000000
     3  C    2.554774   1.523959   0.000000
     4  H    3.469162   2.136712   1.084294   0.000000
     5  H    2.875322   2.176627   1.086010   1.741690   0.000000
     6  H    2.816161   2.172157   1.085627   1.763013   1.766953
     7  N    2.393372   1.466821   2.504080   2.705535   3.441570
     8  H    2.078788   1.088859   2.146809   2.494632   2.460824
     9  H    3.237424   2.032197   2.851105   2.672357   3.762896
    10  H    2.836239   2.051959   2.585210   2.755231   3.636459
    11  O    1.301200   2.446153   2.942645   3.979585   2.802679
    12  H    1.904357   2.495138   2.543201   3.551874   2.091363
    13  O    1.221244   2.385232   3.607501   4.432346   4.067876
    14  Cu   2.806875   2.937300   4.302685   4.722282   5.082072
    15  Cl   4.331399   5.001066   6.396543   6.949528   7.047898
    16  C    4.718629   4.424581   5.830448   5.919058   6.401877
    17  C    5.383359   5.068763   6.418594   6.448420   7.169064
    18  C    6.692250   6.143224   7.353465   7.182044   8.129911
    19  H    6.667166   5.888265   6.952096   6.635787   7.726792
    20  H    7.285752   6.770632   7.937496   7.759624   8.791722
    21  H    7.343789   6.858341   8.115662   7.959450   8.812640
    22  N    4.684161   4.329437   5.574218   5.628850   6.453183
    23  H    5.765127   5.712498   7.134416   7.283550   7.857593
    24  H    4.910185   4.251799   5.311397   5.183791   6.245445
    25  H    5.318869   5.093167   6.285503   6.369664   7.209351
    26  O    5.771272   5.463514   6.819816   6.847545   7.278997
    27  H    5.636596   5.375325   6.697402   6.767474   7.019148
    28  O    3.569573   3.353327   4.804685   5.023437   5.307243
    29  O    3.961040   5.363948   6.433917   7.361883   6.703146
    30  O    3.742752   3.900513   4.666502   5.096526   5.595889
    31  H    3.025276   4.460346   5.494017   6.438136   5.745633
    32  H    3.906694   4.380149   5.115046   5.686210   5.949799
    33  H    4.659827   4.671376   5.377570   5.673269   6.362804
    34  H    4.110115   5.368632   6.571273   7.413505   6.959779
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.831138   0.000000
     8  H    3.059161   2.067885   0.000000
     9  H    3.354095   1.008967   2.234316   0.000000
    10  H    2.529133   1.012131   2.899515   1.623102   0.000000
    11  O    3.136898   3.611343   2.823316   4.400428   3.965131
    12  H    2.843191   3.862087   2.774031   4.527031   4.195542
    13  O    3.726598   2.612519   2.893385   3.516406   3.014509
    14  Cu   4.498968   2.069025   3.296649   2.650470   2.525909
    15  Cl   6.503947   4.356558   5.257364   4.921112   4.706844
    16  C    6.478211   3.818430   3.968100   3.598281   4.670445
    17  C    6.888146   4.064317   4.882861   3.837227   4.675307
    18  C    7.864067   5.065329   5.884100   4.584187   5.607302
    19  H    7.513994   4.827735   5.584276   4.162652   5.360721
    20  H    8.333202   5.552697   6.650702   5.122071   5.935521
    21  H    8.701353   5.912359   6.470747   5.431372   6.541490
    22  N    5.864293   3.082338   4.447863   2.997813   3.468341
    23  H    7.543006   4.767738   5.572181   4.712060   5.340039
    24  H    5.614354   2.898507   4.379974   2.547496   3.190009
    25  H    6.438640   3.786195   5.336241   3.802316   3.965051
    26  O    7.567577   5.010864   4.823603   4.686634   5.902435
    27  H    7.522555   5.183204   4.600584   4.896749   6.142841
    28  O    5.475833   3.014517   2.875859   2.981697   3.954612
    29  O    6.354996   5.530602   5.759199   6.420332   5.775438
    30  O    4.298891   2.930393   4.748394   3.653936   2.431077
    31  H    5.439576   4.745209   4.884173   5.655819   5.008881
    32  H    4.649713   3.644692   5.260336   4.468551   3.181186
    33  H    4.990012   3.530435   5.482559   4.076348   2.959303
    34  H    6.536728   5.304430   5.731324   6.133679   5.576901
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959830   0.000000
    13  O    2.168223   2.995233   0.000000
    14  Cu   4.051121   4.699073   2.059320   0.000000
    15  Cl   5.275416   6.132395   3.172353   2.299551   0.000000
    16  C    5.787748   6.239927   4.328108   2.993080   3.753931
    17  C    6.583795   7.106498   4.803794   2.968781   3.485560
    18  C    7.907965   8.339677   6.227678   4.344076   4.923527
    19  H    7.879414   8.195816   6.388624   4.571474   5.589588
    20  H    8.541812   9.015802   6.730184   4.729722   5.119183
    21  H    8.497762   8.931723   6.872423   5.107967   5.428765
    22  N    5.964275   6.494009   4.093284   2.052027   3.126008
    23  H    6.911042   7.539793   4.996166   3.257382   2.991832
    24  H    6.205497   6.611592   4.534478   2.593887   4.071124
    25  H    6.589274   7.182679   4.587888   2.552340   3.068205
    26  O    6.721401   7.115988   5.451320   4.286722   4.766746
    27  H    6.445170   6.779668   5.443208   4.619578   5.163045
    28  O    4.597284   5.036253   3.303709   2.400517   3.562169
    29  O    4.069028   5.017196   3.012725   4.200637   3.308460
    30  O    4.801323   5.404603   3.113514   2.385941   3.479094
    31  H    3.128443   4.081944   2.164587   3.665337   3.331840
    32  H    4.793463   5.478264   3.158960   2.894369   3.470432
    33  H    5.745944   6.322615   4.028151   2.976558   3.864193
    34  H    4.491394   5.450440   2.993374   3.696998   2.426058
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514158   0.000000
    18  C    2.539026   1.522582   0.000000
    19  H    2.819418   2.166744   1.086499   0.000000
    20  H    3.463431   2.142609   1.084886   1.763799   0.000000
    21  H    2.792273   2.156424   1.083213   1.761295   1.759315
    22  N    2.431887   1.473037   2.497572   2.798402   2.720037
    23  H    2.075321   1.087343   2.145034   3.055787   2.480934
    24  H    2.875727   2.046247   2.553738   2.465096   2.751239
    25  H    3.267898   2.032642   2.830766   3.303701   2.666115
    26  O    1.314283   2.363237   2.799335   3.076018   3.821526
    27  H    1.874289   3.205596   3.728939   3.881938   4.768282
    28  O    1.209988   2.407165   3.597361   3.713082   4.456017
    29  O    6.134325   6.443431   7.961183   8.457220   8.313757
    30  O    5.242062   4.783707   5.897262   6.055125   5.912971
    31  H    5.725387   6.135274   7.650749   8.037582   8.067226
    32  H    5.834634   5.427515   6.629525   6.875557   6.632389
    33  H    5.577932   4.870969   5.814767   5.986417   5.660742
    34  H    5.536010   5.705986   7.208518   7.777291   7.507490
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428077   0.000000
    23  H    2.465848   2.068996   0.000000
    24  H    3.593389   1.011057   2.888120   0.000000
    25  H    3.755617   1.010168   2.230252   1.610371   0.000000
    26  O    2.539746   3.605258   2.709673   3.969333   4.354740
    27  H    3.460468   4.299990   3.531812   4.642958   5.116500
    28  O    3.978520   2.709723   2.923374   3.112894   3.622048
    29  O    8.426108   5.972790   6.112376   6.731162   6.105217
    30  O    6.838437   3.416493   5.004542   3.618426   3.317268
    31  H    8.168685   5.587908   5.962916   6.254516   5.838638
    32  H    7.520989   4.148901   5.499533   4.480856   3.978043
    33  H    6.799857   3.448793   5.075307   3.565761   3.116974
    34  H    7.661088   5.283557   5.288736   6.110445   5.342073
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962472   0.000000
    28  O    2.219136   2.303210   0.000000
    29  O    7.050839   7.039132   5.384360   0.000000
    30  O    6.552958   6.966944   4.744539   4.707708   0.000000
    31  H    6.698231   6.645730   4.847889   0.957736   4.253148
    32  H    7.128444   7.500700   5.283461   4.162128   0.957003
    33  H    6.869329   7.388649   5.261700   5.459395   0.956820
    34  H    6.459834   6.550239   4.928603   0.959754   4.339026
                   31         32         33         34
    31  H    0.000000
    32  H    3.808181   0.000000
    33  H    5.097213   1.525835   0.000000
    34  H    1.497785   3.863821   5.002087   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.52D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.374014   -0.638890   -0.633924
      2          6           0       -1.801500   -1.929358   -0.086443
      3          6           0       -2.843589   -2.909643    0.438479
      4          1           0       -2.335150   -3.776038    0.846577
      5          1           0       -3.493811   -3.272172   -0.352218
      6          1           0       -3.453119   -2.464647    1.218887
      7          7           0       -0.789815   -1.556106    0.907912
      8          1           0       -1.274134   -2.378422   -0.926585
      9          1           0       -0.111622   -2.299673    0.979860
     10          1           0       -1.213500   -1.456023    1.821631
     11          8           0       -3.467427   -0.649175   -1.339235
     12          1           0       -3.862982   -1.518893   -1.430886
     13          8           0       -1.804589    0.426902   -0.457068
     14         29           0        0.019119    0.302088    0.491251
     15         17           0        0.601553    2.456467   -0.063146
     16          6           0        2.316712   -0.703566   -1.142229
     17          6           0        2.932392   -0.128913    0.116097
     18          6           0        4.210911   -0.836847    0.543268
     19          1           0        4.024661   -1.883984    0.765292
     20          1           0        4.606766   -0.358788    1.433064
     21          1           0        4.957827   -0.778253   -0.239058
     22          7           0        1.911511   -0.096322    1.177500
     23          1           0        3.158313    0.904449   -0.135774
     24          1           0        1.935812   -0.963812    1.696256
     25          1           0        2.162049    0.624113    1.839802
     26          8           0        3.205618   -0.998381   -2.064330
     27          1           0        2.761047   -1.308166   -2.859780
     28          8           0        1.125777   -0.840112   -1.306850
     29          8           0       -2.357837    3.265461   -1.301469
     30          8           0       -1.072210    0.862964    2.537500
     31          1           0       -2.536880    2.333150   -1.174988
     32          1           0       -1.636185    1.632046    2.458116
     33          1           0       -0.550677    1.003932    3.327207
     34          1           0       -1.451242    3.349720   -0.997967
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4648700      0.2941371      0.2463177
 Leave Link  202 at Thu May 27 02:22:13 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1962.3401044585 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2592
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.36D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       7.10%
 GePol: Cavity surface area                          =    342.230 Ang**2
 GePol: Cavity volume                                =    361.653 Ang**3
 Leave Link  301 at Thu May 27 02:22:13 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.07D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  4.84D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 27 02:22:14 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 27 02:22:14 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999912    0.012891   -0.002444   -0.002157 Ang=   1.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999617   -0.026699    0.005150    0.005082 Ang=  -3.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.32D-01
 Max alpha theta=  3.511 degrees.
 Max  beta theta=  3.516 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Leave Link  401 at Thu May 27 02:22:16 2021, MaxMem=  4294967296 cpu:        20.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20155392.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2588.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.61D-15 for   2119    748.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   2588.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.60D-09 for   2108   2078.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.44D-15 for   1391.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.99D-15 for   2301      2.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    184.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.66D-16 for   2584    303.
 E= -2900.40424594387    
 DIIS: error= 7.61D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40424594387     IErMin= 1 ErrMin= 7.61D-04
 ErrMax= 7.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.17D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.886 Goal=   None    Shift=    0.000
 Gap=   189.710 Goal=   None    Shift=    0.000
 RMSDP=1.26D-03 MaxDP=1.71D-01              OVMax= 1.71D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.01D-04    CP:  1.01D+00
 E= -2900.40428401027     Delta-E=       -0.000038066403 Rises=F Damp=F
 DIIS: error= 2.97D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40428401027     IErMin= 2 ErrMin= 2.97D-05
 ErrMax= 2.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-06 BMatP= 1.17D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-02 0.997D+00
 Coeff:      0.294D-02 0.997D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.27D-05 MaxDP=6.96D-03 DE=-3.81D-05 OVMax= 6.15D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.84D-05    CP:  1.01D+00  1.03D+00
 E= -2900.40428371536     Delta-E=        0.000000294916 Rises=F Damp=F
 DIIS: error= 4.38D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2900.40428401027     IErMin= 2 ErrMin= 2.97D-05
 ErrMax= 4.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-06 BMatP= 5.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-02 0.564D+00 0.439D+00
 Coeff:     -0.303D-02 0.564D+00 0.439D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.14D-05 MaxDP=4.94D-03 DE= 2.95D-07 OVMax= 3.64D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.36D-06    CP:  1.01D+00  1.04D+00  6.68D-01
 E= -2900.40428540345     Delta-E=       -0.000001688090 Rises=F Damp=F
 DIIS: error= 3.02D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40428540345     IErMin= 4 ErrMin= 3.02D-06
 ErrMax= 3.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-08 BMatP= 5.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.758D-03 0.656D-01 0.801D-01 0.855D+00
 Coeff:     -0.758D-03 0.656D-01 0.801D-01 0.855D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.35D-06 MaxDP=8.18D-04 DE=-1.69D-06 OVMax= 4.40D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.67D-06    CP:  1.01D+00  1.04D+00  6.30D-01  9.09D-01
 E= -2900.40428541441     Delta-E=       -0.000000010968 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40428541441     IErMin= 5 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 5.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-04-0.424D-01-0.196D-01 0.448D+00 0.614D+00
 Coeff:      0.283D-04-0.424D-01-0.196D-01 0.448D+00 0.614D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=3.86D-04 DE=-1.10D-08 OVMax= 1.73D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.01D+00  1.04D+00  6.48D-01  9.92D-01  8.26D-01
 E= -2900.40428542126     Delta-E=       -0.000000006848 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40428542126     IErMin= 6 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 3.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-04-0.155D-01-0.976D-02 0.101D+00 0.182D+00 0.742D+00
 Coeff:      0.399D-04-0.155D-01-0.976D-02 0.101D+00 0.182D+00 0.742D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.78D-04 DE=-6.85D-09 OVMax= 1.60D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.12D-07    CP:  1.01D+00  1.04D+00  6.46D-01  1.01D+00  8.72D-01
                    CP:  6.59D-01
 E= -2900.40428542236     Delta-E=       -0.000000001098 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40428542236     IErMin= 7 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04 0.239D-02-0.327D-03-0.517D-01-0.549D-01 0.325D+00
 Coeff-Com:  0.780D+00
 Coeff:      0.108D-04 0.239D-02-0.327D-03-0.517D-01-0.549D-01 0.325D+00
 Coeff:      0.780D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.68D-07 MaxDP=7.41D-05 DE=-1.10D-09 OVMax= 1.83D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.99D-07    CP:  1.01D+00  1.04D+00  6.42D-01  1.02D+00  8.75D-01
                    CP:  8.78D-01  1.20D+00
 E= -2900.40428542368     Delta-E=       -0.000000001316 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40428542368     IErMin= 8 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-10 BMatP= 9.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-04 0.111D-01 0.611D-02-0.871D-01-0.141D+00-0.347D+00
 Coeff-Com:  0.300D+00 0.126D+01
 Coeff:     -0.215D-04 0.111D-01 0.611D-02-0.871D-01-0.141D+00-0.347D+00
 Coeff:      0.300D+00 0.126D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=2.22D-04 DE=-1.32D-09 OVMax= 3.36D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.01D+00  1.04D+00  6.34D-01  1.01D+00  9.39D-01
                    CP:  8.55D-01  2.00D+00  1.71D+00
 E= -2900.40428542573     Delta-E=       -0.000000002057 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40428542573     IErMin= 9 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 6.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-04 0.228D-02 0.397D-02 0.320D-01 0.120D-01-0.608D+00
 Coeff-Com: -0.100D+01 0.548D+00 0.201D+01
 Coeff:     -0.275D-04 0.228D-02 0.397D-02 0.320D-01 0.120D-01-0.608D+00
 Coeff:     -0.100D+01 0.548D+00 0.201D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=3.95D-04 DE=-2.06D-09 OVMax= 7.75D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.85D-07    CP:  1.01D+00  1.04D+00  6.19D-01  1.01D+00  1.04D+00
                    CP:  1.07D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40428542883     Delta-E=       -0.000000003101 Rises=F Damp=F
 DIIS: error= 6.09D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40428542883     IErMin=10 ErrMin= 6.09D-07
 ErrMax= 6.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 4.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.441D-05-0.733D-02-0.252D-02 0.748D-01 0.111D+00-0.145D-01
 Coeff-Com: -0.634D+00-0.750D+00 0.891D+00 0.133D+01
 Coeff:      0.441D-05-0.733D-02-0.252D-02 0.748D-01 0.111D+00-0.145D-01
 Coeff:     -0.634D+00-0.750D+00 0.891D+00 0.133D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.07D-06 MaxDP=4.26D-04 DE=-3.10D-09 OVMax= 6.98D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.25D-07    CP:  1.01D+00  1.04D+00  6.05D-01  1.01D+00  1.13D+00
                    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40428542991     Delta-E=       -0.000000001078 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40428542991     IErMin=11 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 1.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.596D-05-0.330D-02-0.148D-02 0.243D-01 0.441D-01 0.829D-01
 Coeff-Com: -0.636D-01-0.424D+00 0.676D-01 0.523D+00 0.750D+00
 Coeff:      0.596D-05-0.330D-02-0.148D-02 0.243D-01 0.441D-01 0.829D-01
 Coeff:     -0.636D-01-0.424D+00 0.676D-01 0.523D+00 0.750D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=5.50D-05 DE=-1.08D-09 OVMax= 9.91D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  1.01D+00  1.04D+00  6.03D-01  1.00D+00  1.14D+00
                    CP:  9.90D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.11D+00
 E= -2900.40428543021     Delta-E=       -0.000000000300 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40428543021     IErMin=12 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-12 BMatP= 2.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.818D-07 0.104D-02 0.407D-03-0.125D-01-0.152D-01 0.108D-01
 Coeff-Com:  0.145D+00 0.465D-01-0.152D+00-0.191D+00 0.138D+00 0.103D+01
 Coeff:      0.818D-07 0.104D-02 0.407D-03-0.125D-01-0.152D-01 0.108D-01
 Coeff:      0.145D+00 0.465D-01-0.152D+00-0.191D+00 0.138D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=5.71D-05 DE=-3.00D-10 OVMax= 3.07D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.46D-08    CP:  1.01D+00  1.04D+00  6.01D-01  1.00D+00  1.16D+00
                    CP:  9.70D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.19D+00  1.39D+00
 E= -2900.40428543013     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 9.82D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2900.40428543021     IErMin=13 ErrMin= 9.82D-08
 ErrMax= 9.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 8.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-05 0.113D-02 0.492D-03-0.993D-02-0.154D-01-0.166D-01
 Coeff-Com:  0.705D-01 0.111D+00-0.635D-01-0.196D+00-0.142D+00 0.317D+00
 Coeff-Com:  0.944D+00
 Coeff:     -0.135D-05 0.113D-02 0.492D-03-0.993D-02-0.154D-01-0.166D-01
 Coeff:      0.705D-01 0.111D+00-0.635D-01-0.196D+00-0.142D+00 0.317D+00
 Coeff:      0.944D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=3.16D-05 DE= 8.64D-11 OVMax= 1.95D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  1.01D+00  1.04D+00  6.00D-01  9.99D-01  1.16D+00
                    CP:  9.48D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.23D+00  1.56D+00  1.52D+00
 E= -2900.40428543014     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 8.51D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2900.40428543021     IErMin=14 ErrMin= 8.51D-08
 ErrMax= 8.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-12 BMatP= 4.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-06-0.427D-03-0.159D-03 0.648D-02 0.668D-02-0.134D-01
 Coeff-Com: -0.918D-01-0.241D-02 0.100D+00 0.872D-01-0.141D+00-0.705D+00
 Coeff-Com:  0.388D+00 0.137D+01
 Coeff:     -0.546D-06-0.427D-03-0.159D-03 0.648D-02 0.668D-02-0.134D-01
 Coeff:     -0.918D-01-0.241D-02 0.100D+00 0.872D-01-0.141D+00-0.705D+00
 Coeff:      0.388D+00 0.137D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=3.18D-05 DE=-1.82D-11 OVMax= 3.01D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.14D-08    CP:  1.01D+00  1.04D+00  5.99D-01  9.99D-01  1.17D+00
                    CP:  9.23D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.26D+00  1.69D+00  2.01D+00  2.75D+00
 E= -2900.40428543017     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 6.41D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2900.40428543021     IErMin=15 ErrMin= 6.41D-08
 ErrMax= 6.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 3.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-05-0.127D-02-0.588D-03 0.119D-01 0.171D-01 0.182D-01
 Coeff-Com: -0.105D+00-0.965D-01 0.753D-01 0.222D+00 0.126D+00-0.525D+00
 Coeff-Com: -0.881D+00 0.197D+00 0.194D+01
 Coeff:      0.127D-05-0.127D-02-0.588D-03 0.119D-01 0.171D-01 0.182D-01
 Coeff:     -0.105D+00-0.965D-01 0.753D-01 0.222D+00 0.126D+00-0.525D+00
 Coeff:     -0.881D+00 0.197D+00 0.194D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=4.47D-05 DE=-3.09D-11 OVMax= 5.14D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.02D-08    CP:  1.01D+00  1.04D+00  5.97D-01  9.99D-01  1.18D+00
                    CP:  9.12D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.80D+00  2.56D+00  3.00D+00  3.00D+00
 E= -2900.40428543026     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 3.38D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40428543026     IErMin=16 ErrMin= 3.38D-08
 ErrMax= 3.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-13 BMatP= 2.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D-06-0.108D-03-0.885D-04-0.250D-03 0.721D-03 0.135D-01
 Coeff-Com:  0.110D-01-0.107D-01-0.404D-01 0.167D-01 0.108D+00 0.232D+00
 Coeff-Com: -0.437D+00-0.643D+00 0.475D+00 0.127D+01
 Coeff:      0.623D-06-0.108D-03-0.885D-04-0.250D-03 0.721D-03 0.135D-01
 Coeff:      0.110D-01-0.107D-01-0.404D-01 0.167D-01 0.108D+00 0.232D+00
 Coeff:     -0.437D+00-0.643D+00 0.475D+00 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=2.77D-05 DE=-8.19D-11 OVMax= 3.23D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  1.01D+00  1.04D+00  5.96D-01  9.99D-01  1.19D+00
                    CP:  9.13D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.78D+00  2.58D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00
 E= -2900.40428543028     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 1.39D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40428543028     IErMin=17 ErrMin= 1.39D-08
 ErrMax= 1.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-13 BMatP= 7.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-06 0.487D-03 0.209D-03-0.490D-02-0.683D-02-0.194D-02
 Coeff-Com:  0.401D-01 0.440D-01-0.476D-01-0.829D-01-0.233D-01 0.279D+00
 Coeff-Com:  0.196D+00-0.228D+00-0.637D+00 0.388D+00 0.109D+01
 Coeff:     -0.356D-06 0.487D-03 0.209D-03-0.490D-02-0.683D-02-0.194D-02
 Coeff:      0.401D-01 0.440D-01-0.476D-01-0.829D-01-0.233D-01 0.279D+00
 Coeff:      0.196D+00-0.228D+00-0.637D+00 0.388D+00 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.50D-08 MaxDP=1.27D-05 DE=-2.82D-11 OVMax= 1.42D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.55D-09    CP:  1.01D+00  1.04D+00  5.96D-01  1.00D+00  1.19D+00
                    CP:  9.17D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00  1.75D+00  2.43D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  1.60D+00
 E= -2900.40428543017     Delta-E=        0.000000000116 Rises=F Damp=F
 DIIS: error= 6.98D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2900.40428543028     IErMin=18 ErrMin= 6.98D-09
 ErrMax= 6.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-14 BMatP= 2.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-06 0.134D-03 0.674D-04-0.114D-02-0.173D-02-0.213D-02
 Coeff-Com:  0.707D-02 0.139D-01-0.690D-02-0.223D-01-0.231D-01 0.392D-01
 Coeff-Com:  0.102D+00 0.563D-01-0.240D+00-0.875D-01 0.255D+00 0.911D+00
 Coeff:     -0.179D-06 0.134D-03 0.674D-04-0.114D-02-0.173D-02-0.213D-02
 Coeff:      0.707D-02 0.139D-01-0.690D-02-0.223D-01-0.231D-01 0.392D-01
 Coeff:      0.102D+00 0.563D-01-0.240D+00-0.875D-01 0.255D+00 0.911D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=1.73D-06 DE= 1.16D-10 OVMax= 2.61D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.85D-09    CP:  1.01D+00  1.04D+00  5.96D-01  1.00D+00  1.19D+00
                    CP:  9.17D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00  1.74D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.72D+00  1.21D+00
 E= -2900.40428543020     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 5.92D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2900.40428543028     IErMin=19 ErrMin= 5.92D-09
 ErrMax= 5.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-14 BMatP= 4.63D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.679D-07-0.124D-03-0.473D-04 0.129D-02 0.179D-02-0.669D-04
 Coeff-Com: -0.116D-01-0.105D-01 0.142D-01 0.214D-01-0.788D-05-0.809D-01
 Coeff-Com: -0.404D-01 0.101D+00 0.137D+00-0.153D+00-0.287D+00 0.305D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.679D-07-0.124D-03-0.473D-04 0.129D-02 0.179D-02-0.669D-04
 Coeff:     -0.116D-01-0.105D-01 0.142D-01 0.214D-01-0.788D-05-0.809D-01
 Coeff:     -0.404D-01 0.101D+00 0.137D+00-0.153D+00-0.287D+00 0.305D+00
 Coeff:      0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.40D-09 MaxDP=1.30D-06 DE=-3.27D-11 OVMax= 1.47D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.14D-09    CP:  1.01D+00  1.04D+00  5.96D-01  1.00D+00  1.19D+00
                    CP:  9.18D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00  1.74D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00  1.79D+00  1.42D+00  1.66D+00
 E= -2900.40428543014     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 5.08D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40428543028     IErMin=20 ErrMin= 5.08D-09
 ErrMax= 5.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-14 BMatP= 2.43D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.76D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.76D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.20D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.89D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.91D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.291D-03 0.152D-02-0.201D-02-0.129D-02 0.942D-03 0.923D-02
 Coeff-Com:  0.118D-01-0.239D-01-0.664D-01 0.537D-01 0.979D-01-0.179D-02
 Coeff-Com: -0.520D+00-0.443D+00 0.188D+01
 Coeff:      0.291D-03 0.152D-02-0.201D-02-0.129D-02 0.942D-03 0.923D-02
 Coeff:      0.118D-01-0.239D-01-0.664D-01 0.537D-01 0.979D-01-0.179D-02
 Coeff:     -0.520D+00-0.443D+00 0.188D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.70D-09 MaxDP=2.13D-06 DE= 5.91D-11 OVMax= 2.15D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40428543005     Delta-E=        0.000000000092 Rises=F Damp=F
 DIIS: error= 3.81D-09 at cycle  21 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2900.40428543028     IErMin=16 ErrMin= 3.81D-09
 ErrMax= 3.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-15 BMatP= 1.40D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.91D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.568D-03 0.527D-03-0.128D-02-0.128D-02 0.306D-02 0.160D-01
 Coeff-Com:  0.721D-02-0.406D-01-0.228D-01 0.555D-01 0.104D+00-0.157D+00
 Coeff-Com: -0.568D+00-0.154D+00 0.176D+01
 Coeff:      0.568D-03 0.527D-03-0.128D-02-0.128D-02 0.306D-02 0.160D-01
 Coeff:      0.721D-02-0.406D-01-0.228D-01 0.555D-01 0.104D+00-0.157D+00
 Coeff:     -0.568D+00-0.154D+00 0.176D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.17D-08 MaxDP=8.71D-06 DE= 9.19D-11 OVMax= 2.63D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.65D-08    CP:  1.00D+00
 E= -2900.40428542995     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 2.16D-09 at cycle  22 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2900.40428543028     IErMin=16 ErrMin= 2.16D-09
 ErrMax= 2.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-15 BMatP= 8.00D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.43D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.150D-02-0.654D-03-0.165D-02-0.411D-02-0.115D-02 0.153D-01
 Coeff-Com:  0.184D-01-0.341D-01-0.274D-01 0.451D-01 0.216D+00 0.103D-01
 Coeff-Com: -0.110D+01 0.545D+00 0.132D+01
 Coeff:      0.150D-02-0.654D-03-0.165D-02-0.411D-02-0.115D-02 0.153D-01
 Coeff:      0.184D-01-0.341D-01-0.274D-01 0.451D-01 0.216D+00 0.103D-01
 Coeff:     -0.110D+01 0.545D+00 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.84D-09 MaxDP=2.21D-06 DE= 1.01D-10 OVMax= 2.26D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.27D-09    CP:  1.00D+00  1.13D+00
 E= -2900.40428543002     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 8.04D-10 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2900.40428543028     IErMin=16 ErrMin= 8.04D-10
 ErrMax= 8.04D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-15 BMatP= 3.23D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.69D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.633D-04 0.128D-03-0.725D-03 0.214D-03 0.307D-02 0.995D-02
 Coeff-Com: -0.102D-01-0.176D-01-0.355D-02 0.938D-01 0.979D-01-0.374D+00
 Coeff-Com: -0.526D-01 0.397D+00 0.857D+00
 Coeff:     -0.633D-04 0.128D-03-0.725D-03 0.214D-03 0.307D-02 0.995D-02
 Coeff:     -0.102D-01-0.176D-01-0.355D-02 0.938D-01 0.979D-01-0.374D+00
 Coeff:     -0.526D-01 0.397D+00 0.857D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=2.84D-06 DE=-6.82D-11 OVMax= 5.34D-08

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.06D-09    CP:  1.00D+00  7.64D-01  1.61D+00
 E= -2900.40428543015     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 4.00D-10 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2900.40428543028     IErMin=16 ErrMin= 4.00D-10
 ErrMax= 4.00D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-16 BMatP= 1.00D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.17D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.173D-03-0.969D-04-0.730D-03-0.359D-02 0.121D-02 0.398D-02
 Coeff-Com:  0.374D-02-0.651D-02-0.130D-01 0.327D-01 0.144D+00-0.856D-01
 Coeff-Com: -0.454D+00 0.114D+00 0.126D+01
 Coeff:      0.173D-03-0.969D-04-0.730D-03-0.359D-02 0.121D-02 0.398D-02
 Coeff:      0.374D-02-0.651D-02-0.130D-01 0.327D-01 0.144D+00-0.856D-01
 Coeff:     -0.454D+00 0.114D+00 0.126D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.05D-09 MaxDP=2.03D-06 DE=-1.30D-10 OVMax= 5.25D-08

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.02D-10    CP:  1.00D+00  4.92D-01  2.16D+00  1.46D+00
 E= -2900.40428542994     Delta-E=        0.000000000212 Rises=F Damp=F
 DIIS: error= 1.81D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin= 8 EnMin= -2900.40428543028     IErMin=16 ErrMin= 1.81D-10
 ErrMax= 1.81D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-16 BMatP= 3.36D-16
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.44D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.196D-03-0.121D-03-0.228D-02-0.134D-02 0.478D-02 0.469D-02
 Coeff-Com: -0.801D-02-0.390D-01-0.214D-02 0.197D+00-0.713D-01-0.312D+00
 Coeff-Com: -0.564D-01 0.609D+00 0.677D+00
 Coeff:      0.196D-03-0.121D-03-0.228D-02-0.134D-02 0.478D-02 0.469D-02
 Coeff:     -0.801D-02-0.390D-01-0.214D-02 0.197D+00-0.713D-01-0.312D+00
 Coeff:     -0.564D-01 0.609D+00 0.677D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.52D-10 MaxDP=1.35D-07 DE= 2.12D-10 OVMax= 1.05D-08

 Error on total polarization charges =  0.01433
 SCF Done:  E(UBHandHLYP) =  -2900.40428543     A.U. after   25 cycles
            NFock= 25  Conv=0.55D-09     -V/T= 2.0034
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890703797476D+03 PE=-1.079100259866D+04 EE= 3.037554411298D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu May 27 02:27:45 2021, MaxMem=  4294967296 cpu:      5232.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.16148755D+03


 **** Warning!!: The largest beta MO coefficient is  0.16143965D+03

 Leave Link  801 at Thu May 27 02:27:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 27 02:27:46 2021, MaxMem=  4294967296 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 27 02:27:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 27 02:35:06 2021, MaxMem=  4294967296 cpu:      6997.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.24D+02 2.14D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.10D+01 4.01D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.53D-01 1.11D-01.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.37D-03 3.59D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.23D-05 5.12D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.80D-07 2.93D-05.
     99 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.66D-09 3.01D-06.
     36 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 2.29D-11 3.28D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.68D-13 1.65D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 2.74D-15 3.48D-09.
      1 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 1.81D-15 2.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   755 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 27 03:08:08 2021, MaxMem=  4294967296 cpu:     31690.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu May 27 03:08:20 2021, MaxMem=  4294967296 cpu:       196.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 27 03:08:21 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 27 03:13:42 2021, MaxMem=  4294967296 cpu:      5142.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.84159667D-01-6.74677329D+00 3.22611939D+00
 Polarizability= 1.88508886D+02 9.11166169D+00 1.77404400D+02
                 6.33438443D+00 6.76483024D-01 1.59079732D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000436873    0.000317344    0.000306250
      2        6           0.000220958   -0.000128200   -0.000291181
      3        6           0.000004888   -0.000043022    0.000106304
      4        1           0.000088807    0.000045653   -0.000006168
      5        1           0.000005752   -0.000026020    0.000047599
      6        1           0.000057446    0.000065709    0.000062026
      7        7           0.000222803   -0.000371272   -0.000063530
      8        1          -0.000152265    0.000205299   -0.000089963
      9        1          -0.000145552    0.000175193    0.000237543
     10        1          -0.000187677    0.000125096   -0.000009463
     11        8          -0.000100219    0.000101580   -0.000099956
     12        1           0.000007211   -0.000064557   -0.000123094
     13        8          -0.000120741    0.000109742   -0.000035123
     14       29          -0.000062958    0.000101219   -0.000136188
     15       17          -0.000060519    0.000052687   -0.000013487
     16        6          -0.000150418   -0.000109465    0.000106763
     17        6          -0.000128004    0.000010545    0.000012617
     18        6           0.000074511    0.000019410    0.000062451
     19        1          -0.000025617    0.000026227    0.000038188
     20        1           0.000008308    0.000036096    0.000021151
     21        1           0.000015386    0.000006912    0.000021876
     22        7           0.000079854    0.000046506    0.000033551
     23        1           0.000048838    0.000024532    0.000019145
     24        1          -0.000145803   -0.000247446   -0.000091137
     25        1          -0.000027108   -0.000000656   -0.000036952
     26        8           0.000086752    0.000039152    0.000040776
     27        1          -0.000014638   -0.000050540   -0.000033429
     28        8           0.000164048    0.000092372   -0.000058238
     29        8          -0.000094717   -0.000607125   -0.000135987
     30        8           0.000099497    0.000042554    0.000172392
     31        1          -0.000279463    0.000065967   -0.000081845
     32        1          -0.000031838   -0.000051774    0.000003244
     33        1           0.000000947   -0.000033137   -0.000081900
     34        1           0.000104657    0.000023418    0.000095765
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000607125 RMS     0.000136850
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 27 03:13:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003159809 RMS     0.000266223
 Search for a local minimum.
 Step number  20 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26622D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0 -1  1  0  0  0  0  0 -1  0 -1  1  0  0  1  0
     Eigenvalues ---    0.00019   0.00086   0.00116   0.00157   0.00180
     Eigenvalues ---    0.00206   0.00226   0.00252   0.00272   0.00280
     Eigenvalues ---    0.00324   0.00481   0.00698   0.00868   0.01034
     Eigenvalues ---    0.01067   0.01298   0.01432   0.01502   0.01773
     Eigenvalues ---    0.01880   0.01926   0.02328   0.02581   0.02817
     Eigenvalues ---    0.02986   0.03152   0.03336   0.03667   0.03847
     Eigenvalues ---    0.03926   0.04030   0.04187   0.04530   0.04728
     Eigenvalues ---    0.04764   0.04793   0.04912   0.04980   0.05039
     Eigenvalues ---    0.05474   0.05817   0.05970   0.06131   0.06349
     Eigenvalues ---    0.06774   0.07577   0.08567   0.09831   0.10602
     Eigenvalues ---    0.12494   0.13269   0.13351   0.14418   0.15568
     Eigenvalues ---    0.15879   0.15934   0.16218   0.16971   0.17557
     Eigenvalues ---    0.17868   0.19923   0.20583   0.22853   0.24478
     Eigenvalues ---    0.25648   0.25916   0.29556   0.30117   0.30908
     Eigenvalues ---    0.33633   0.33914   0.35511   0.35920   0.35992
     Eigenvalues ---    0.36007   0.36151   0.36333   0.36627   0.37024
     Eigenvalues ---    0.37283   0.42729   0.47421   0.47886   0.48222
     Eigenvalues ---    0.48483   0.51145   0.55217   0.55896   0.56146
     Eigenvalues ---    0.57081   0.57135   0.57758   0.57845   0.80889
     Eigenvalues ---    0.90590
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19
 RFO step:  Lambda=-3.26389681D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.59D-04 SmlDif=  1.00D-05
 RMS Error=  0.7714066440D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.81362    0.18638
 Iteration  1 RMS(Cart)=  0.02415732 RMS(Int)=  0.00025201
 Iteration  2 RMS(Cart)=  0.00033421 RMS(Int)=  0.00010291
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00010291
 ITry= 1 IFail=0 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86143   0.00015   0.00014  -0.00055  -0.00044   2.86099
    R2        2.45891   0.00019  -0.00003  -0.00011  -0.00014   2.45877
    R3        2.30782  -0.00040   0.00018  -0.00034  -0.00030   2.30752
    R4        2.87987  -0.00015  -0.00058   0.00111   0.00053   2.88040
    R5        2.77189   0.00005  -0.00050   0.00078   0.00039   2.77228
    R6        2.05765  -0.00005  -0.00010  -0.00011  -0.00022   2.05743
    R7        2.04902  -0.00004   0.00002   0.00000   0.00002   2.04904
    R8        2.05226  -0.00006   0.00014  -0.00037  -0.00023   2.05203
    R9        2.05154   0.00005  -0.00010   0.00008  -0.00002   2.05152
   R10        1.90667  -0.00027  -0.00006  -0.00040  -0.00046   1.90621
   R11        1.91265   0.00007  -0.00007   0.00062   0.00057   1.91322
   R12        3.90989  -0.00022  -0.00106  -0.00086  -0.00182   3.90807
   R13        4.59407  -0.00002   0.01189  -0.04086  -0.02896   4.56511
   R14        1.81381   0.00008   0.00007   0.00006   0.00013   1.81394
   R15        3.89155   0.00000   0.00265  -0.00164   0.00093   3.89248
   R16        4.34552  -0.00057  -0.00049  -0.00235  -0.00284   4.34268
   R17        3.87777   0.00006   0.00003  -0.00020  -0.00017   3.87760
   R18        4.50878   0.00005  -0.00733   0.02211   0.01478   4.52356
   R19        4.58459  -0.00024   0.00375  -0.00577  -0.00202   4.58256
   R20        2.86134  -0.00004   0.00015  -0.00027  -0.00012   2.86122
   R21        2.48364   0.00005  -0.00001   0.00002   0.00001   2.48364
   R22        2.28655  -0.00010   0.00003  -0.00005  -0.00002   2.28652
   R23        2.87726  -0.00002   0.00003  -0.00045  -0.00041   2.87685
   R24        2.78364  -0.00003   0.00001  -0.00051  -0.00051   2.78313
   R25        2.05478   0.00005   0.00001   0.00036   0.00037   2.05515
   R26        2.05319  -0.00001  -0.00001   0.00004   0.00002   2.05321
   R27        2.05014   0.00000  -0.00001  -0.00002  -0.00003   2.05011
   R28        2.04698   0.00001   0.00000   0.00003   0.00003   2.04701
   R29        1.91062   0.00028   0.00002   0.00062   0.00064   1.91126
   R30        1.90894  -0.00005  -0.00006   0.00000  -0.00006   1.90888
   R31        1.81881   0.00004   0.00003   0.00003   0.00006   1.81887
   R32        1.80986   0.00011   0.00005  -0.00022  -0.00017   1.80969
   R33        1.81367   0.00015  -0.00003   0.00014   0.00011   1.81378
   R34        1.80847  -0.00004   0.00001  -0.00011  -0.00010   1.80837
   R35        1.80813  -0.00004   0.00001  -0.00005  -0.00004   1.80809
    A1        2.10246  -0.00009   0.00039  -0.00020   0.00014   2.10260
    A2        2.11193  -0.00002  -0.00088   0.00035  -0.00044   2.11149
    A3        2.06827   0.00010   0.00048  -0.00010   0.00033   2.06860
    A4        1.99786   0.00006   0.00148  -0.00193  -0.00056   1.99730
    A5        1.86400   0.00015  -0.00132  -0.00049  -0.00156   1.86244
    A6        1.82929  -0.00012  -0.00101   0.00213   0.00110   1.83039
    A7        1.98429  -0.00037   0.00234  -0.00520  -0.00299   1.98130
    A8        1.90887   0.00013  -0.00035   0.00141   0.00110   1.90997
    A9        1.86915   0.00018  -0.00162   0.00512   0.00349   1.87265
   A10        1.89967  -0.00011  -0.00011  -0.00104  -0.00115   1.89852
   A11        1.95342   0.00011  -0.00132   0.00343   0.00210   1.95552
   A12        1.94751  -0.00015   0.00121  -0.00239  -0.00118   1.94632
   A13        1.86298   0.00003  -0.00034   0.00084   0.00050   1.86348
   A14        1.89678   0.00010  -0.00002   0.00023   0.00021   1.89699
   A15        1.90081   0.00003   0.00054  -0.00100  -0.00046   1.90035
   A16        1.90119   0.00016  -0.00051   0.00301   0.00237   1.90356
   A17        1.92669   0.00005   0.00130  -0.00355  -0.00209   1.92460
   A18        1.94086  -0.00025  -0.00344   0.00375   0.00040   1.94126
   A19        1.86489  -0.00010  -0.00007  -0.00117  -0.00134   1.86355
   A20        1.99701   0.00008  -0.00008   0.00699   0.00702   2.00403
   A21        1.83036   0.00006   0.00313  -0.01008  -0.00710   1.82326
   A22        1.91328  -0.00005  -0.00524   0.02099   0.01582   1.92910
   A23        1.98802  -0.00002  -0.00056   0.00030  -0.00026   1.98775
   A24        2.01165  -0.00007  -0.00229   0.00174  -0.00052   2.01113
   A25        1.37039   0.00017  -0.00103  -0.00143  -0.00228   1.36811
   A26        1.68992  -0.00004   0.00048  -0.00036   0.00004   1.68996
   A27        1.42991   0.00002   0.00292  -0.00704  -0.00412   1.42579
   A28        1.62732  -0.00064  -0.00021  -0.00203  -0.00228   1.62505
   A29        1.54642   0.00008   0.00242   0.01524   0.01735   1.56377
   A30        1.59975   0.00052   0.00039   0.00534   0.00573   1.60547
   A31        1.67336  -0.00012  -0.00053  -0.00070  -0.00120   1.67216
   A32        1.75244  -0.00015   0.00393  -0.02511  -0.02089   1.73155
   A33        1.79623  -0.00316  -0.00458  -0.01354  -0.01811   1.77812
   A34        1.97488  -0.00012  -0.00009   0.00104   0.00095   1.97583
   A35        2.16049   0.00016   0.00018  -0.00129  -0.00111   2.15938
   A36        2.14710  -0.00005  -0.00010   0.00018   0.00008   2.14717
   A37        1.98028  -0.00002   0.00000   0.00250   0.00251   1.98278
   A38        1.90223   0.00019   0.00031  -0.00204  -0.00174   1.90050
   A39        1.82623  -0.00004  -0.00015  -0.00068  -0.00083   1.82540
   A40        1.97152  -0.00015   0.00004   0.00052   0.00056   1.97208
   A41        1.90964  -0.00001  -0.00014  -0.00019  -0.00034   1.90930
   A42        1.86490   0.00004  -0.00008  -0.00034  -0.00042   1.86447
   A43        1.94067  -0.00004  -0.00003  -0.00001  -0.00004   1.94063
   A44        1.90881  -0.00003   0.00002  -0.00013  -0.00011   1.90870
   A45        1.92968   0.00002   0.00001   0.00005   0.00005   1.92973
   A46        1.89614   0.00003   0.00002   0.00007   0.00009   1.89623
   A47        1.89433   0.00002  -0.00002   0.00025   0.00023   1.89456
   A48        1.89327   0.00000   0.00001  -0.00023  -0.00022   1.89305
   A49        1.98499   0.00041  -0.00023  -0.00025  -0.00049   1.98450
   A50        1.93943  -0.00013   0.00035  -0.00217  -0.00181   1.93761
   A51        1.88548  -0.00014  -0.00028   0.00217   0.00190   1.88738
   A52        1.91141  -0.00012   0.00027  -0.00043  -0.00016   1.91125
   A53        1.89264  -0.00015  -0.00007   0.00025   0.00017   1.89281
   A54        1.84373   0.00010  -0.00004   0.00059   0.00056   1.84429
   A55        1.91733   0.00002  -0.00002   0.00004   0.00002   1.91735
   A56        1.79291   0.00048   0.00014   0.00113   0.00127   1.79418
   A57        1.10381  -0.00002   0.00023  -0.00130  -0.00110   1.10271
   A58        2.35733  -0.00007  -0.00147   0.00262   0.00114   2.35846
   A59        1.99901   0.00006   0.00246  -0.00818  -0.00569   1.99332
   A60        1.96852   0.00000  -0.00044   0.00437   0.00379   1.97232
   A61        2.08651  -0.00001  -0.00221   0.00812   0.00605   2.09256
   A62        1.84552   0.00002   0.00001   0.00022   0.00020   1.84572
   A63        2.99771  -0.00047  -0.00124  -0.00346  -0.00455   2.99315
   A64        3.06030   0.00013  -0.00056  -0.00179  -0.00224   3.05807
   A65        2.66561  -0.00072  -0.00234   0.01309   0.01075   2.67636
   A66        3.10414  -0.00010   0.00208  -0.01010  -0.00802   3.09612
   A67        2.97034   0.00009  -0.00625   0.00878   0.00254   2.97288
   A68        3.13253  -0.00002  -0.00637   0.01557   0.00920   3.14174
    D1       -0.69421  -0.00024   0.01223  -0.02462  -0.01240  -0.70661
    D2       -2.90667   0.00008   0.00914  -0.01603  -0.00685  -2.91352
    D3        1.39700  -0.00013   0.01194  -0.02253  -0.01062   1.38639
    D4        2.48297  -0.00026   0.01273  -0.02642  -0.01367   2.46930
    D5        0.27051   0.00006   0.00964  -0.01783  -0.00813   0.26239
    D6       -1.70900  -0.00015   0.01244  -0.02433  -0.01189  -1.72089
    D7        0.04226  -0.00008   0.00202  -0.00476  -0.00273   0.03953
    D8       -3.13405  -0.00006   0.00150  -0.00299  -0.00150  -3.13555
    D9        0.07838  -0.00003   0.00123   0.01447   0.01567   0.09405
   D10       -3.02831  -0.00004   0.00172   0.01271   0.01443  -3.01388
   D11       -3.09764   0.00003   0.00283  -0.00313  -0.00037  -3.09801
   D12        1.13064   0.00000   0.00410  -0.00556  -0.00152   1.12912
   D13       -1.00451  -0.00001   0.00348  -0.00500  -0.00159  -1.00610
   D14       -0.94873  -0.00002   0.00421  -0.00970  -0.00543  -0.95416
   D15       -3.00364  -0.00005   0.00548  -0.01212  -0.00658  -3.01022
   D16        1.14439  -0.00006   0.00486  -0.01157  -0.00665   1.13774
   D17        1.13935   0.00006   0.00342  -0.00559  -0.00217   1.13719
   D18       -0.91556   0.00003   0.00470  -0.00801  -0.00332  -0.91887
   D19       -3.05070   0.00001   0.00407  -0.00746  -0.00339  -3.05409
   D20       -2.68864  -0.00005  -0.01243  -0.00269  -0.01522  -2.70386
   D21        1.55203  -0.00004  -0.01278  -0.00102  -0.01380   1.53823
   D22       -0.47203   0.00000  -0.01533   0.01130  -0.00404  -0.47608
   D23        1.37404   0.00002  -0.01501   0.00391  -0.01116   1.36288
   D24       -0.66848   0.00002  -0.01536   0.00558  -0.00974  -0.67822
   D25       -2.69254   0.00006  -0.01790   0.01790   0.00001  -2.69253
   D26       -0.73646  -0.00004  -0.01488   0.00181  -0.01311  -0.74957
   D27       -2.77897  -0.00004  -0.01523   0.00348  -0.01169  -2.79066
   D28        1.48015   0.00001  -0.01777   0.01580  -0.00194   1.47822
   D29       -1.99752   0.00016  -0.01239  -0.01688  -0.02982  -2.02734
   D30        2.22080   0.00000  -0.01244  -0.01788  -0.03074   2.19006
   D31        0.09450  -0.00007  -0.01397  -0.02014  -0.03451   0.05999
   D32        0.41646  -0.00003   0.01298  -0.00423   0.00875   0.42521
   D33       -2.55388  -0.00012   0.01922  -0.01301   0.00621  -2.54767
   D34        1.99094   0.00003   0.01500   0.01311   0.02783   2.01877
   D35        2.57959   0.00005   0.00951   0.00825   0.01776   2.59735
   D36       -0.39075  -0.00004   0.01575  -0.00052   0.01522  -0.37554
   D37       -2.12911   0.00011   0.01153   0.02559   0.03683  -2.09228
   D38       -1.66608   0.00001   0.01141   0.00404   0.01523  -1.65085
   D39        1.64676  -0.00008   0.01766  -0.00474   0.01269   1.65945
   D40       -0.09160   0.00006   0.01343   0.02138   0.03430  -0.05729
   D41        0.55891  -0.00011   0.01153   0.01859   0.03008   0.58899
   D42        2.72701  -0.00005   0.00761   0.03497   0.04262   2.76963
   D43       -1.48669   0.00002   0.01020   0.02844   0.03826  -1.44843
   D44       -0.08869   0.00007   0.01310   0.01905   0.03246  -0.05623
   D45        1.59114   0.00007   0.01327   0.02319   0.03654   1.62769
   D46       -2.04601   0.00011   0.01647   0.00710   0.02373  -2.02227
   D47       -0.27918  -0.00002  -0.00818  -0.00525  -0.01342  -0.29260
   D48        2.89987   0.00008  -0.01026   0.00484  -0.00540   2.89447
   D49       -1.71115  -0.00002  -0.01066   0.00501  -0.00564  -1.71679
   D50        1.65371   0.00004  -0.01172   0.01377   0.00198   1.65569
   D51       -0.45089  -0.00004  -0.01058   0.01444   0.00377  -0.44712
   D52       -2.50606   0.00001  -0.01263   0.01772   0.00505  -2.50101
   D53        0.15333  -0.00003  -0.00116   0.02318   0.02203   0.17536
   D54        3.12793   0.00006  -0.00752   0.03279   0.02531  -3.12995
   D55       -1.39874  -0.00004  -0.00354   0.00808   0.00486  -1.39388
   D56        1.96412   0.00008  -0.00367   0.01875   0.01513   1.97926
   D57       -0.20230   0.00003  -0.00413   0.02123   0.01716  -0.18514
   D58       -2.21717   0.00006  -0.00411   0.02043   0.01637  -2.20080
   D59       -1.18990   0.00005  -0.00047   0.00809   0.00760  -1.18230
   D60        2.92687  -0.00001  -0.00093   0.01057   0.00963   2.93649
   D61        0.91199   0.00002  -0.00090   0.00977   0.00884   0.92083
   D62       -2.87037   0.00008  -0.00020   0.00904   0.00887  -2.86150
   D63        1.24639   0.00002  -0.00066   0.01152   0.01089   1.25729
   D64       -0.76848   0.00005  -0.00064   0.01072   0.01011  -0.75838
   D65        0.04123  -0.00003  -0.00608  -0.00908  -0.01519   0.02604
   D66       -2.23465   0.00005  -0.00459  -0.01055  -0.01518  -2.24983
   D67        1.86342   0.00004  -0.00219  -0.02262  -0.02488   1.83855
   D68        1.41305   0.00013  -0.00741  -0.01268  -0.02004   1.39301
   D69       -0.86283   0.00021  -0.00592  -0.01415  -0.02003  -0.88286
   D70       -3.04794   0.00020  -0.00353  -0.02621  -0.02972  -3.07767
   D71        3.03818  -0.00050  -0.00737  -0.01316  -0.02055   3.01762
   D72        0.76230  -0.00042  -0.00588  -0.01462  -0.02054   0.74175
   D73       -1.42281  -0.00043  -0.00349  -0.02669  -0.03024  -1.45305
   D74       -1.62570  -0.00001  -0.00664  -0.01064  -0.01724  -1.64294
   D75        2.38160   0.00007  -0.00515  -0.01211  -0.01723   2.36437
   D76        0.19649   0.00006  -0.00276  -0.02417  -0.02693   0.16956
   D77       -0.13070   0.00007   0.00234  -0.01968  -0.01734  -0.14805
   D78       -0.72392   0.00001   0.00058   0.01733   0.01791  -0.70601
   D79       -2.93706   0.00008   0.00028   0.01639   0.01667  -2.92039
   D80        1.35648  -0.00003   0.00031   0.01801   0.01832   1.37480
   D81        2.45734   0.00005   0.00082   0.01922   0.02004   2.47738
   D82        0.24420   0.00012   0.00052   0.01828   0.01881   0.26301
   D83       -1.74544   0.00001   0.00055   0.01991   0.02046  -1.72498
   D84       -3.08180  -0.00003  -0.00040  -0.00006  -0.00046  -3.08226
   D85        0.02047  -0.00007  -0.00063  -0.00197  -0.00261   0.01787
   D86       -1.07143  -0.00007  -0.00112  -0.00270  -0.00382  -1.07525
   D87        3.11775  -0.00007  -0.00114  -0.00270  -0.00384   3.11391
   D88        1.03412  -0.00006  -0.00116  -0.00237  -0.00353   1.03060
   D89        1.10480   0.00004  -0.00066  -0.00302  -0.00368   1.10112
   D90       -0.98921   0.00005  -0.00068  -0.00301  -0.00370  -0.99291
   D91       -3.07284   0.00005  -0.00070  -0.00268  -0.00339  -3.07622
   D92       -3.10339  -0.00002  -0.00084  -0.00325  -0.00409  -3.10748
   D93        1.08578  -0.00001  -0.00086  -0.00324  -0.00411   1.08168
   D94       -0.99784   0.00000  -0.00088  -0.00291  -0.00380  -1.00164
   D95       -0.60863  -0.00007  -0.00102  -0.01296  -0.01398  -0.62262
   D96        1.57285  -0.00003  -0.00052  -0.01634  -0.01686   1.55599
   D97       -2.70649  -0.00005  -0.00047  -0.01573  -0.01619  -2.72268
   D98       -2.82676  -0.00008  -0.00130  -0.01504  -0.01634  -2.84310
   D99       -0.64528  -0.00004  -0.00080  -0.01842  -0.01922  -0.66450
   D100       1.35857  -0.00006  -0.00074  -0.01781  -0.01855   1.34002
   D101       1.35566   0.00000  -0.00108  -0.01489  -0.01597   1.33969
   D102      -2.74604   0.00004  -0.00059  -0.01826  -0.01885  -2.76489
   D103      -0.74219   0.00001  -0.00053  -0.01765  -0.01818  -0.76037
         Item               Value     Threshold  Converged?
 Maximum Force            0.003160     0.000450     NO 
 RMS     Force            0.000266     0.000300     YES
 Maximum Displacement     0.102077     0.001800     NO 
 RMS     Displacement     0.024140     0.001200     NO 
 Predicted change in Energy=-5.882596D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 27 03:13:43 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.170538    0.652150   -0.998962
      2          6           0       -2.183812   -0.860965   -1.048106
      3          6           0       -3.575584   -1.481044   -1.005913
      4          1           0       -3.476615   -2.560813   -1.001059
      5          1           0       -4.162920   -1.224196   -1.882395
      6          1           0       -4.119892   -1.177600   -0.116974
      7          7           0       -1.302919   -1.325719    0.029024
      8          1           0       -1.702893   -1.114167   -1.991488
      9          1           0       -0.954655   -2.243535   -0.203030
     10          1           0       -1.823887   -1.420456    0.891946
     11          8           0       -3.049471    1.341685   -1.666008
     12          1           0       -3.690840    0.803511   -2.135492
     13          8           0       -1.317524    1.252951   -0.364563
     14         29           0        0.157579    0.074098    0.458356
     15         17           0        1.520692    1.870631    0.900423
     16          6           0        2.232852   -1.010454   -1.412050
     17          6           0        2.768774   -1.254359   -0.017141
     18          6           0        3.644319   -2.495030    0.091224
     19          1           0        3.086117   -3.392775   -0.159718
     20          1           0        4.012087   -2.588017    1.107613
     21          1           0        4.494563   -2.420181   -0.575764
     22          7           0        1.642682   -1.260272    0.932031
     23          1           0        3.363837   -0.371800    0.205863
     24          1           0        1.274613   -2.198785    1.013523
     25          1           0        1.996002   -1.025223    1.848707
     26          8           0        3.116637   -1.248205   -2.355315
     27          1           0        2.744400   -1.027841   -3.215138
     28          8           0        1.119749   -0.594915   -1.640899
     29          8           0       -0.778071    4.130881    0.146054
     30          8           0       -0.996089    0.123639    2.555187
     31          1           0       -1.271781    3.370148   -0.161554
     32          1           0       -1.228192    1.009310    2.833517
     33          1           0       -0.608893   -0.296694    3.322562
     34          1           0        0.041065    3.740461    0.458830
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513971   0.000000
     3  C    2.554354   1.524240   0.000000
     4  H    3.468281   2.136127   1.084305   0.000000
     5  H    2.875885   2.178267   1.085889   1.741928   0.000000
     6  H    2.815292   2.171559   1.085616   1.763147   1.766559
     7  N    2.391962   1.467029   2.502044   2.703975   3.441429
     8  H    2.079345   1.088744   2.147772   2.493958   2.464902
     9  H    3.239888   2.033834   2.845221   2.664170   3.761953
    10  H    2.826906   2.050945   2.583405   2.759600   3.634083
    11  O    1.301127   2.445984   2.946239   3.981721   2.805412
    12  H    1.904187   2.494799   2.551161   3.556895   2.097263
    13  O    1.221088   2.384601   3.603456   4.428498   4.066491
    14  Cu   2.806786   2.936985   4.301053   4.720172   5.082460
    15  Cl   4.326377   4.998172   6.390608   6.944524   7.044535
    16  C    4.724906   4.434154   5.841603   5.930476   6.416605
    17  C    5.384751   5.074027   6.424946   6.455990   7.178333
    18  C    6.701180   6.159168   7.372847   7.204521   8.152496
    19  H    6.685669   5.913666   6.982050   6.668543   7.760083
    20  H    7.291172   6.783730   7.953938   7.779968   8.810840
    21  H    7.351318   6.874224   8.135986   7.983755   8.836837
    22  N    4.682599   4.326944   5.570877   5.624540   6.451923
    23  H    5.755813   5.708601   7.131226   7.282872   7.857447
    24  H    4.903773   4.242732   5.302610   5.173371   6.237221
    25  H    5.318162   5.088157   6.276878   6.358360   7.203682
    26  O    5.779728   5.472979   6.830879   6.857691   7.294942
    27  H    5.647161   5.386200   6.710310   6.778878   7.037460
    28  O    3.576764   3.366853   4.820226   5.039912   5.325496
    29  O    3.918111   5.321715   6.375486   7.305942   6.651967
    30  O    3.780295   3.919675   4.680837   5.099625   5.615836
    31  H    2.982704   4.418154   5.436406   6.382974   5.694556
    32  H    3.962761   4.413404   5.143281   5.701329   5.986735
    33  H    4.691972   4.679904   5.379558   5.660721   6.370474
    34  H    4.068661   5.328607   6.518415   7.362839   6.913945
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.824639   0.000000
     8  H    3.059364   2.070556   0.000000
     9  H    3.341010   1.008724   2.243639   0.000000
    10  H    2.519630   1.012431   2.902179   1.622343   0.000000
    11  O    3.145172   3.610903   2.819649   4.402541   3.959117
    12  H    2.860646   3.862759   2.765891   4.528311   4.194868
    13  O    3.717814   2.608574   2.898041   3.518974   2.997052
    14  Cu   4.493831   2.068060   3.297737   2.654415   2.519504
    15  Cl   6.491764   4.353019   5.259626   4.926592   4.692285
    16  C    6.485562   3.831157   3.979522   3.625247   4.683335
    17  C    6.889817   4.072580   4.890144   3.857064   4.684716
    18  C    7.877940   5.083929   5.902301   4.615235   5.630022
    19  H    7.538925   4.855099   5.610887   4.201246   5.394829
    20  H    8.343738   5.568307   6.666158   5.148298   5.955527
    21  H    8.715694   5.930803   6.489870   5.464806   6.563264
    22  N    5.857858   3.081603   4.445356   3.000221   3.470499
    23  H    7.533906   4.766534   5.572362   4.724400   5.336935
    24  H    5.605490   2.893986   4.367153   2.540007   3.197073
    25  H    6.425829   3.779474   5.332620   3.794770   3.957670
    26  O    7.575124   5.022306   4.835101   4.711521   5.914655
    27  H    7.532566   5.195586   4.613371   4.922775   6.155610
    28  O    5.487778   3.031837   2.891339   3.014725   3.970115
    29  O    6.278290   5.483033   5.738895   6.386410   5.698020
    30  O    4.311822   2.928530   4.764871   3.634968   2.415751
    31  H    5.366165   4.699835   4.862468   5.622786   4.936047
    32  H    4.674388   3.650086   5.292936   4.458300   3.166751
    33  H    4.993347   3.519653   5.486732   4.042220   2.940569
    34  H    6.467800   5.259012   5.710767   6.102272   5.504607
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959896   0.000000
    13  O    2.168242   2.995131   0.000000
    14  Cu   4.050293   4.697916   2.059810   0.000000
    15  Cl   5.268087   6.124997   3.168153   2.298049   0.000000
    16  C    5.787917   6.237304   4.338825   2.996903   3.762360
    17  C    6.581047   7.102735   4.806780   2.968035   3.487864
    18  C    7.912969   8.345250   6.234981   4.346558   4.921747
    19  H    7.894901   8.212164   6.404434   4.580126   5.592664
    20  H    8.544070   9.019716   6.732391   4.729231   5.111704
    21  H    8.500160   8.934526   6.878725   5.108841   5.425320
    22  N    5.961232   6.489634   4.093930   2.051936   3.133438
    23  H    6.897134   7.525408   4.988020   3.246947   2.984643
    24  H    6.197783   6.601953   4.531310   2.592677   4.078418
    25  H    6.588799   7.180409   4.589999   2.553699   3.084012
    26  O    6.723359   7.113339   5.466320   4.291999   4.782678
    27  H    6.448519   6.777300   5.461412   4.626064   5.180390
    28  O    4.597113   5.034082   3.314203   2.404209   3.563424
    29  O    4.027709   4.976050   2.972242   4.174981   3.310909
    30  O    4.849588   5.452190   3.147000   2.393764   3.482013
    31  H    3.088401   4.041769   2.127399   3.645724   3.342791
    32  H    4.865517   5.549598   3.208592   2.904544   3.469164
    33  H    5.790210   6.363898   4.061828   2.988083   3.885767
    34  H    4.452019   5.411404   2.951516   3.668214   2.424988
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514092   0.000000
    18  C    2.540874   1.522362   0.000000
    19  H    2.823447   2.166531   1.086511   0.000000
    20  H    3.464547   2.142322   1.084872   1.763855   0.000000
    21  H    2.793214   2.156281   1.083231   1.761463   1.759179
    22  N    2.430109   1.472768   2.497626   2.796961   2.721730
    23  H    2.074765   1.087539   2.144742   3.055661   2.478911
    24  H    2.865965   2.046149   2.560060   2.466506   2.766608
    25  H    3.269381   2.032503   2.822416   3.290505   2.656341
    26  O    1.314287   2.363917   2.796171   3.069325   3.819529
    27  H    1.874329   3.206101   3.727536   3.878823   4.767321
    28  O    1.209976   2.406395   3.603351   3.726730   4.460089
    29  O    6.158463   6.450392   7.966382   8.463501   8.307455
    30  O    5.239390   4.763397   5.870429   6.033265   5.876256
    31  H    5.747683   6.142720   7.657170   8.045396   8.064104
    32  H    5.838074   5.406125   6.598632   6.852085   6.586352
    33  H    5.567901   4.845552   5.776162   5.946856   5.613343
    34  H    5.556556   5.710970   7.211098   7.780617   7.499305
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428128   0.000000
    23  H    2.466849   2.068593   0.000000
    24  H    3.597628   1.011397   2.890510   0.000000
    25  H    3.750570   1.010137   2.235368   1.610957   0.000000
    26  O    2.537521   3.602684   2.718240   3.955467   4.356529
    27  H    3.459476   4.297304   3.537985   4.627413   5.118850
    28  O    3.981894   2.708529   2.914832   3.105211   3.623580
    29  O    8.440267   5.961740   6.118261   6.710491   6.097534
    30  O    6.813306   3.393075   4.977323   3.595341   3.282013
    31  H    8.182310   5.579499   5.968763   6.235218   5.834281
    32  H    7.492298   4.124144   5.467976   4.457385   3.937588
    33  H    6.763979   3.422384   5.049954   3.535139   3.080338
    34  H    7.671867   5.272232   5.292967   6.091303   5.335287
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962504   0.000000
    28  O    2.219175   2.303290   0.000000
    29  O    7.096490   7.093506   5.397043   0.000000
    30  O    6.550535   6.972361   4.753970   4.680753   0.000000
    31  H    6.737951   6.693011   4.861029   0.957647   4.242229
    32  H    7.134276   7.517826   5.301581   4.143583   0.956949
    33  H    6.857349   7.383811   5.264322   5.451811   0.956799
    34  H    6.501181   6.598695   4.936386   0.959812   4.307181
                   31         32         33         34
    31  H    0.000000
    32  H    3.813910   0.000000
    33  H    5.101393   1.525890   0.000000
    34  H    1.498523   3.835276   4.992197   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.80D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.372081   -0.650230   -0.635696
      2          6           0       -1.802689   -1.929892   -0.060923
      3          6           0       -2.847909   -2.896073    0.484347
      4          1           0       -2.340961   -3.754694    0.910365
      5          1           0       -3.500850   -3.273550   -0.296892
      6          1           0       -3.454794   -2.432300    1.255818
      7          7           0       -0.796062   -1.535606    0.930750
      8          1           0       -1.274390   -2.397828   -0.889958
      9          1           0       -0.124628   -2.281402    1.033167
     10          1           0       -1.228525   -1.405332    1.836852
     11          8           0       -3.457768   -0.674618   -1.352371
     12          1           0       -3.849014   -1.547187   -1.435736
     13          8           0       -1.807346    0.419518   -0.469056
     14         29           0        0.018989    0.310156    0.477179
     15         17           0        0.591665    2.457192   -0.108746
     16          6           0        2.325877   -0.720104   -1.134733
     17          6           0        2.933517   -0.117897    0.114505
     18          6           0        4.220497   -0.800527    0.556417
     19          1           0        4.047388   -1.845180    0.799810
     20          1           0        4.609665   -0.299253    1.436314
     21          1           0        4.967191   -0.748271   -0.226595
     22          7           0        1.909600   -0.080529    1.172448
     23          1           0        3.146104    0.914193   -0.154452
     24          1           0        1.932221   -0.946146    1.695054
     25          1           0        2.157819    0.643033    1.832162
     26          8           0        3.220029   -1.038727   -2.043756
     27          1           0        2.779870   -1.366124   -2.834632
     28          8           0        1.135553   -0.855139   -1.304841
     29          8           0       -2.410037    3.213816   -1.283233
     30          8           0       -1.035937    0.896427    2.544430
     31          1           0       -2.577136    2.279192   -1.158160
     32          1           0       -1.587159    1.675603    2.475231
     33          1           0       -0.506285    1.022000    3.331300
     34          1           0       -1.499522    3.307543   -0.994414
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4670632      0.2932487      0.2462164
 Leave Link  202 at Thu May 27 03:13:43 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1962.2635660975 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2572
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     163
 GePol: Fraction of low-weight points (<1% of avg)   =       6.34%
 GePol: Cavity surface area                          =    341.959 Ang**2
 GePol: Cavity volume                                =    361.498 Ang**3
 Leave Link  301 at Thu May 27 03:13:43 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.04D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  4.89D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 27 03:13:43 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 27 03:13:44 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977    0.006459   -0.001051   -0.001612 Ang=   0.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97816976359    
 Leave Link  401 at Thu May 27 03:13:48 2021, MaxMem=  4294967296 cpu:        56.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19845552.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    143.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.05D-15 for   2006    306.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for    475.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.63D-10 for   1950   1869.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.77D-15 for    143.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.65D-15 for   1706    775.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    473.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.47D-16 for   1803   1406.
 E= -2900.40327590515    
 DIIS: error= 5.54D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40327590515     IErMin= 1 ErrMin= 5.54D-03
 ErrMax= 5.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-02 BMatP= 4.79D-02
 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.54D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 GapD=    0.470 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.19D-03 MaxDP=5.17D-01              OVMax= 3.99D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.51D-03    CP:  1.02D+00
 E= -2900.40429741553     Delta-E=       -0.001021510380 Rises=F Damp=F
 DIIS: error= 8.80D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40429741553     IErMin= 2 ErrMin= 8.80D-05
 ErrMax= 8.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-05 BMatP= 4.79D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.610D-02 0.101D+01
 Coeff:     -0.610D-02 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.47D-04 MaxDP=4.41D-02 DE=-1.02D-03 OVMax= 1.15D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.14D-04    CP:  1.02D+00  1.08D+00
 E= -2900.40433119356     Delta-E=       -0.000033778022 Rises=F Damp=F
 DIIS: error= 3.29D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40433119356     IErMin= 3 ErrMin= 3.29D-05
 ErrMax= 3.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 6.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-02 0.103D+00 0.899D+00
 Coeff:     -0.173D-02 0.103D+00 0.899D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.63D-04 MaxDP=2.19D-02 DE=-3.38D-05 OVMax= 6.76D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.97D-05    CP:  1.02D+00  1.11D+00  1.03D+00
 E= -2900.40433292253     Delta-E=       -0.000001728971 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40433292253     IErMin= 3 ErrMin= 3.29D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.871D-04-0.131D+00 0.561D+00 0.570D+00
 Coeff:      0.871D-04-0.131D+00 0.561D+00 0.570D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=8.44D-05 MaxDP=1.18D-02 DE=-1.73D-06 OVMax= 3.23D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.75D-05    CP:  1.02D+00  1.10D+00  1.10D+00  5.58D-01
 E= -2900.40433522874     Delta-E=       -0.000002306216 Rises=F Damp=F
 DIIS: error= 2.54D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40433522874     IErMin= 5 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 1.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.577D-01 0.188D+00 0.227D+00 0.643D+00
 Coeff:      0.103D-03-0.577D-01 0.188D+00 0.227D+00 0.643D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.35D-03 DE=-2.31D-06 OVMax= 1.45D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.64D-06    CP:  1.02D+00  1.10D+00  1.10D+00  6.38D-01  8.93D-01
 E= -2900.40433541397     Delta-E=       -0.000000185229 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40433541397     IErMin= 6 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 3.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-04 0.636D-02-0.527D-01-0.410D-01 0.256D+00 0.831D+00
 Coeff:      0.230D-04 0.636D-02-0.527D-01-0.410D-01 0.256D+00 0.831D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.37D-05 MaxDP=2.25D-03 DE=-1.85D-07 OVMax= 2.13D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.40D-06    CP:  1.02D+00  1.10D+00  1.10D+00  5.95D-01  1.06D+00
                    CP:  1.26D+00
 E= -2900.40433559258     Delta-E=       -0.000000178611 Rises=F Damp=F
 DIIS: error= 2.20D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40433559258     IErMin= 7 ErrMin= 2.20D-05
 ErrMax= 2.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-08 BMatP= 1.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.325D-04 0.260D-01-0.965D-01-0.108D+00-0.146D+00 0.340D+00
 Coeff-Com:  0.984D+00
 Coeff:     -0.325D-04 0.260D-01-0.965D-01-0.108D+00-0.146D+00 0.340D+00
 Coeff:      0.984D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.11D-06 MaxDP=1.01D-03 DE=-1.79D-07 OVMax= 2.64D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  1.02D+00  1.10D+00  1.10D+00  6.09D-01  1.13D+00
                    CP:  1.75D+00  1.42D+00
 E= -2900.40433578020     Delta-E=       -0.000000187612 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40433578020     IErMin= 8 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-08 BMatP= 9.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-04 0.802D-03 0.209D-01 0.973D-02-0.230D+00-0.568D+00
 Coeff-Com:  0.196D+00 0.157D+01
 Coeff:     -0.256D-04 0.802D-03 0.209D-01 0.973D-02-0.230D+00-0.568D+00
 Coeff:      0.196D+00 0.157D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.95D-06 MaxDP=1.27D-03 DE=-1.88D-07 OVMax= 4.50D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  1.02D+00  1.10D+00  1.09D+00  5.95D-01  1.26D+00
                    CP:  2.25D+00  2.49D+00  2.49D+00
 E= -2900.40433602919     Delta-E=       -0.000000248992 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40433602919     IErMin= 9 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 6.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-04-0.292D-01 0.119D+00 0.127D+00 0.454D-01-0.690D+00
 Coeff-Com: -0.105D+01 0.866D+00 0.162D+01
 Coeff:      0.233D-04-0.292D-01 0.119D+00 0.127D+00 0.454D-01-0.690D+00
 Coeff:     -0.105D+01 0.866D+00 0.162D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.50D-03 DE=-2.49D-07 OVMax= 6.99D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.10D-06    CP:  1.02D+00  1.10D+00  1.09D+00  5.86D-01  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00
 E= -2900.40433625072     Delta-E=       -0.000000221531 Rises=F Damp=F
 DIIS: error= 5.03D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40433625072     IErMin=10 ErrMin= 5.03D-06
 ErrMax= 5.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-09 BMatP= 3.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-04-0.110D-01 0.343D-01 0.413D-01 0.994D-01-0.261D-01
 Coeff-Com: -0.462D+00-0.278D+00 0.587D+00 0.101D+01
 Coeff:      0.183D-04-0.110D-01 0.343D-01 0.413D-01 0.994D-01-0.261D-01
 Coeff:     -0.462D+00-0.278D+00 0.587D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.35D-06 MaxDP=7.20D-04 DE=-2.22D-07 OVMax= 2.97D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.02D+00  1.10D+00  1.09D+00  5.78D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.59D+00
 E= -2900.40433628362     Delta-E=       -0.000000032898 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40433628362     IErMin=11 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 8.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-07 0.306D-02-0.150D-01-0.144D-01 0.139D-01 0.133D+00
 Coeff-Com:  0.944D-01-0.228D+00-0.192D+00 0.240D+00 0.966D+00
 Coeff:     -0.193D-07 0.306D-02-0.150D-01-0.144D-01 0.139D-01 0.133D+00
 Coeff:      0.944D-01-0.228D+00-0.192D+00 0.240D+00 0.966D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=2.35D-04 DE=-3.29D-08 OVMax= 7.97D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.50D-07    CP:  1.02D+00  1.10D+00  1.09D+00  5.75D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.06D+00
 E= -2900.40433628591     Delta-E=       -0.000000002294 Rises=F Damp=F
 DIIS: error= 6.28D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40433628591     IErMin=12 ErrMin= 6.28D-07
 ErrMax= 6.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05 0.242D-02-0.969D-02-0.101D-01-0.542D-02 0.562D-01
 Coeff-Com:  0.865D-01-0.616D-01-0.139D+00-0.105D-01 0.393D+00 0.699D+00
 Coeff:     -0.197D-05 0.242D-02-0.969D-02-0.101D-01-0.542D-02 0.562D-01
 Coeff:      0.865D-01-0.616D-01-0.139D+00-0.105D-01 0.393D+00 0.699D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=4.30D-05 DE=-2.29D-09 OVMax= 1.85D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.02D+00  1.10D+00  1.09D+00  5.75D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.10D+00  1.10D+00
 E= -2900.40433628628     Delta-E=       -0.000000000370 Rises=F Damp=F
 DIIS: error= 5.81D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40433628628     IErMin=13 ErrMin= 5.81D-07
 ErrMax= 5.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 4.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-06-0.488D-03 0.286D-02 0.257D-02-0.585D-02-0.312D-01
 Coeff-Com: -0.134D-01 0.623D-01 0.328D-01-0.799D-01-0.228D+00 0.134D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.353D-06-0.488D-03 0.286D-02 0.257D-02-0.585D-02-0.312D-01
 Coeff:     -0.134D-01 0.623D-01 0.328D-01-0.799D-01-0.228D+00 0.134D+00
 Coeff:      0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.69D-07 MaxDP=3.36D-05 DE=-3.70D-10 OVMax= 1.97D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  1.02D+00  1.10D+00  1.09D+00  5.74D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.11D+00  1.25D+00  1.38D+00
 E= -2900.40433628684     Delta-E=       -0.000000000558 Rises=F Damp=F
 DIIS: error= 5.07D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40433628684     IErMin=14 ErrMin= 5.07D-07
 ErrMax= 5.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-05-0.249D-02 0.102D-01 0.105D-01 0.368D-02-0.622D-01
 Coeff-Com: -0.891D-01 0.774D-01 0.145D+00-0.103D-01-0.455D+00-0.668D+00
 Coeff-Com:  0.342D+00 0.170D+01
 Coeff:      0.179D-05-0.249D-02 0.102D-01 0.105D-01 0.368D-02-0.622D-01
 Coeff:     -0.891D-01 0.774D-01 0.145D+00-0.103D-01-0.455D+00-0.668D+00
 Coeff:      0.342D+00 0.170D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.28D-07 MaxDP=7.89D-05 DE=-5.58D-10 OVMax= 3.77D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.02D+00  1.10D+00  1.09D+00  5.72D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.11D+00  1.40D+00  1.69D+00  3.00D+00
 E= -2900.40433628759     Delta-E=       -0.000000000755 Rises=F Damp=F
 DIIS: error= 3.37D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40433628759     IErMin=15 ErrMin= 3.37D-07
 ErrMax= 3.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-11 BMatP= 1.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-05-0.559D-03 0.144D-02 0.180D-02 0.760D-02 0.430D-02
 Coeff-Com: -0.226D-01-0.302D-01 0.289D-01 0.730D-01 0.247D-01-0.416D+00
 Coeff-Com: -0.895D+00 0.700D+00 0.152D+01
 Coeff:      0.110D-05-0.559D-03 0.144D-02 0.180D-02 0.760D-02 0.430D-02
 Coeff:     -0.226D-01-0.302D-01 0.289D-01 0.730D-01 0.247D-01-0.416D+00
 Coeff:     -0.895D+00 0.700D+00 0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.08D-07 MaxDP=1.35D-04 DE=-7.55D-10 OVMax= 4.59D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.34D-07    CP:  1.02D+00  1.10D+00  1.09D+00  5.72D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.76D+00
                    CP:  1.10D+00  1.49D+00  2.37D+00  3.00D+00  2.78D+00
 E= -2900.40433628815     Delta-E=       -0.000000000556 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40433628815     IErMin=16 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 8.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.432D-06 0.948D-03-0.414D-02-0.423D-02 0.151D-02 0.294D-01
 Coeff-Com:  0.336D-01-0.487D-01-0.543D-01 0.328D-01 0.219D+00 0.148D+00
 Coeff-Com: -0.479D+00-0.518D+00 0.559D+00 0.108D+01
 Coeff:     -0.432D-06 0.948D-03-0.414D-02-0.423D-02 0.151D-02 0.294D-01
 Coeff:      0.336D-01-0.487D-01-0.543D-01 0.328D-01 0.219D+00 0.148D+00
 Coeff:     -0.479D+00-0.518D+00 0.559D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.11D-07 MaxDP=4.42D-05 DE=-5.56D-10 OVMax= 2.30D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.02D+00  1.10D+00  1.09D+00  5.71D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00  1.75D+00
                    CP:  1.08D+00  1.45D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00
 E= -2900.40433628821     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 2.42D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40433628821     IErMin=17 ErrMin= 2.42D-08
 ErrMax= 2.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 2.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-06 0.368D-03-0.149D-02-0.157D-02-0.302D-03 0.848D-02
 Coeff-Com:  0.139D-01-0.124D-01-0.206D-01 0.186D-02 0.685D-01 0.959D-01
 Coeff-Com: -0.512D-01-0.246D+00 0.183D-02 0.347D+00 0.796D+00
 Coeff:     -0.260D-06 0.368D-03-0.149D-02-0.157D-02-0.302D-03 0.848D-02
 Coeff:      0.139D-01-0.124D-01-0.206D-01 0.186D-02 0.685D-01 0.959D-01
 Coeff:     -0.512D-01-0.246D+00 0.183D-02 0.347D+00 0.796D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.45D-08 MaxDP=1.62D-05 DE=-6.28D-11 OVMax= 2.90D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.02D+00  1.10D+00  1.09D+00  5.71D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00  1.75D+00
                    CP:  1.08D+00  1.41D+00  2.78D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.27D+00
 E= -2900.40433628829     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40433628829     IErMin=18 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-13 BMatP= 2.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.558D-07-0.146D-03 0.647D-03 0.642D-03-0.272D-03-0.508D-02
 Coeff-Com: -0.465D-02 0.799D-02 0.846D-02-0.654D-02-0.350D-01-0.195D-01
 Coeff-Com:  0.870D-01 0.754D-01-0.107D+00-0.173D+00 0.675D-01 0.110D+01
 Coeff:      0.558D-07-0.146D-03 0.647D-03 0.642D-03-0.272D-03-0.508D-02
 Coeff:     -0.465D-02 0.799D-02 0.846D-02-0.654D-02-0.350D-01-0.195D-01
 Coeff:      0.870D-01 0.754D-01-0.107D+00-0.173D+00 0.675D-01 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.33D-08 MaxDP=1.01D-05 DE=-7.73D-11 OVMax= 6.27D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.02D+00  1.10D+00  1.09D+00  5.71D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.75D+00
                    CP:  1.07D+00  1.41D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.42D+00  1.52D+00
 E= -2900.40433628829     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.73D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2900.40433628829     IErMin=19 ErrMin= 1.73D-08
 ErrMax= 1.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 4.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.492D-07-0.773D-04 0.320D-03 0.320D-03 0.632D-04-0.208D-02
 Coeff-Com: -0.262D-02 0.277D-02 0.443D-02-0.113D-02-0.152D-01-0.181D-01
 Coeff-Com:  0.194D-01 0.481D-01-0.128D-01-0.768D-01-0.118D+00 0.138D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.492D-07-0.773D-04 0.320D-03 0.320D-03 0.632D-04-0.208D-02
 Coeff:     -0.262D-02 0.277D-02 0.443D-02-0.113D-02-0.152D-01-0.181D-01
 Coeff:      0.194D-01 0.481D-01-0.128D-01-0.768D-01-0.118D+00 0.138D+00
 Coeff:      0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.48D-08 MaxDP=2.14D-06 DE= 3.64D-12 OVMax= 3.06D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.39D-09    CP:  1.02D+00  1.10D+00  1.09D+00  5.71D-01  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.75D+00
                    CP:  1.07D+00  1.40D+00  2.77D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.46D+00  1.61D+00  1.37D+00
 E= -2900.40433628817     Delta-E=        0.000000000116 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40433628829     IErMin=20 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 2.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-07 0.561D-04-0.251D-03-0.252D-03 0.149D-03 0.206D-02
 Coeff-Com:  0.175D-02-0.337D-02-0.321D-02 0.291D-02 0.140D-01 0.606D-02
 Coeff-Com: -0.377D-01-0.282D-01 0.483D-01 0.702D-01-0.514D-01-0.504D+00
 Coeff-Com:  0.160D+00 0.132D+01
 Coeff:     -0.181D-07 0.561D-04-0.251D-03-0.252D-03 0.149D-03 0.206D-02
 Coeff:      0.175D-02-0.337D-02-0.321D-02 0.291D-02 0.140D-01 0.606D-02
 Coeff:     -0.377D-01-0.282D-01 0.483D-01 0.702D-01-0.514D-01-0.504D+00
 Coeff:      0.160D+00 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.23D-08 MaxDP=4.20D-06 DE= 1.16D-10 OVMax= 4.20D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40433628797     Delta-E=        0.000000000196 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40433628829     IErMin=20 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 1.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.822D-04-0.347D-03-0.345D-03-0.232D-04 0.243D-02 0.269D-02
 Coeff-Com: -0.332D-02-0.473D-02 0.182D-02 0.172D-01 0.173D-01-0.275D-01
 Coeff-Com: -0.495D-01 0.244D-01 0.874D-01 0.876D-01-0.266D+00-0.832D+00
 Coeff-Com:  0.354D+00 0.159D+01
 Coeff:      0.822D-04-0.347D-03-0.345D-03-0.232D-04 0.243D-02 0.269D-02
 Coeff:     -0.332D-02-0.473D-02 0.182D-02 0.172D-01 0.173D-01-0.275D-01
 Coeff:     -0.495D-01 0.244D-01 0.874D-01 0.876D-01-0.266D+00-0.832D+00
 Coeff:      0.354D+00 0.159D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.45D-08 MaxDP=1.25D-05 DE= 1.96D-10 OVMax= 6.33D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.99D-08    CP:  1.00D+00
 E= -2900.40433628832     Delta-E=       -0.000000000344 Rises=F Damp=F
 DIIS: error= 8.10D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40433628832     IErMin=20 ErrMin= 8.10D-09
 ErrMax= 8.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-14 BMatP= 1.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-04 0.928D-05-0.165D-03-0.509D-03 0.919D-04 0.115D-02
 Coeff-Com:  0.218D-03-0.174D-02-0.352D-02 0.270D-02 0.186D-01 0.265D-02
 Coeff-Com: -0.278D-01-0.263D-01 0.609D-01 0.325D+00-0.205D+00-0.106D+01
 Coeff-Com:  0.385D-01 0.187D+01
 Coeff:      0.161D-04 0.928D-05-0.165D-03-0.509D-03 0.919D-04 0.115D-02
 Coeff:      0.218D-03-0.174D-02-0.352D-02 0.270D-02 0.186D-01 0.265D-02
 Coeff:     -0.278D-01-0.263D-01 0.609D-01 0.325D+00-0.205D+00-0.106D+01
 Coeff:      0.385D-01 0.187D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.55D-08 MaxDP=8.42D-06 DE=-3.44D-10 OVMax= 8.27D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.72D+00
 E= -2900.40433628814     Delta-E=        0.000000000177 Rises=F Damp=F
 DIIS: error= 2.68D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40433628832     IErMin=20 ErrMin= 2.68D-09
 ErrMax= 2.68D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 4.87D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.97D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.04D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.19D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.51D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.62D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.257D-04-0.214D-06-0.306D-03-0.850D-03 0.322D-03 0.248D-02
 Coeff-Com:  0.486D-03-0.659D-02-0.134D-01 0.283D-01 0.208D+00-0.912D-01
 Coeff-Com: -0.419D+00 0.250D-01 0.127D+01
 Coeff:      0.257D-04-0.214D-06-0.306D-03-0.850D-03 0.322D-03 0.248D-02
 Coeff:      0.486D-03-0.659D-02-0.134D-01 0.283D-01 0.208D+00-0.912D-01
 Coeff:     -0.419D+00 0.250D-01 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.53D-08 MaxDP=4.58D-06 DE= 1.77D-10 OVMax= 3.21D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.79D-09    CP:  1.00D+00  1.63D+00  2.20D+00
 E= -2900.40433628807     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 2.11D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2900.40433628832     IErMin=16 ErrMin= 2.11D-09
 ErrMax= 2.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-15 BMatP= 1.13D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.53D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.419D-04 0.334D-04-0.502D-03-0.122D-02 0.685D-03 0.273D-02
 Coeff-Com:  0.299D-03-0.142D-01-0.445D-01 0.781D-01 0.163D+00-0.862D-01
 Coeff-Com: -0.378D+00 0.326D+00 0.954D+00
 Coeff:      0.419D-04 0.334D-04-0.502D-03-0.122D-02 0.685D-03 0.273D-02
 Coeff:      0.299D-03-0.142D-01-0.445D-01 0.781D-01 0.163D+00-0.862D-01
 Coeff:     -0.378D+00 0.326D+00 0.954D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.91D-09 MaxDP=9.91D-07 DE= 6.82D-11 OVMax= 1.13D-07

 Error on total polarization charges =  0.01434
 SCF Done:  E(UBHandHLYP) =  -2900.40433629     A.U. after   24 cycles
            NFock= 24  Conv=0.69D-08     -V/T= 2.0034
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890699252127D+03 PE=-1.079083393863D+04 EE= 3.037466784119D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu May 27 03:19:11 2021, MaxMem=  4294967296 cpu:      5128.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.16539731D+03


 **** Warning!!: The largest beta MO coefficient is  0.16853541D+03

 Leave Link  801 at Thu May 27 03:19:11 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 27 03:19:12 2021, MaxMem=  4294967296 cpu:        10.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 27 03:19:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 27 03:26:31 2021, MaxMem=  4294967296 cpu:      6979.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.24D+02 2.12D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.10D+01 3.99D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.56D-01 1.13D-01.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.41D-03 4.23D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.26D-05 5.13D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.83D-07 2.96D-05.
     99 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.69D-09 3.05D-06.
     36 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 2.33D-11 3.33D-07.
      3 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.80D-13 1.70D-08.
      2 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.47D-15 2.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   752 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.03 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 27 03:59:28 2021, MaxMem=  4294967296 cpu:     31592.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu May 27 03:59:40 2021, MaxMem=  4294967296 cpu:       195.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 27 03:59:40 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 27 04:05:01 2021, MaxMem=  4294967296 cpu:      5135.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.29187080D-01-6.71605613D+00 3.31208056D+00
 Polarizability= 1.88446591D+02 9.15352409D+00 1.77537031D+02
                 6.28440753D+00 5.13346974D-01 1.59097800D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000025583   -0.000064362   -0.000039450
      2        6           0.000008266   -0.000055601   -0.000014684
      3        6           0.000076177   -0.000006019   -0.000005136
      4        1           0.000015321    0.000028656   -0.000004296
      5        1           0.000005552   -0.000033884   -0.000038132
      6        1           0.000013576    0.000035709    0.000025609
      7        7          -0.000074111    0.000067874   -0.000041316
      8        1           0.000013388   -0.000018829   -0.000033885
      9        1           0.000007006    0.000028001   -0.000032317
     10        1          -0.000028261   -0.000025185   -0.000064605
     11        8          -0.000040258   -0.000019202   -0.000014374
     12        1           0.000005942    0.000019320    0.000012181
     13        8           0.000073712    0.000038908    0.000030522
     14       29           0.000008300   -0.000043301   -0.000003501
     15       17          -0.000018408    0.000015911   -0.000010102
     16        6          -0.000053926    0.000012276    0.000038039
     17        6          -0.000028299   -0.000009816    0.000048567
     18        6          -0.000000698    0.000007702    0.000018674
     19        1           0.000003584   -0.000003621    0.000011440
     20        1          -0.000005787    0.000008368    0.000016689
     21        1           0.000006153    0.000005908    0.000022723
     22        7           0.000077850    0.000043019    0.000033975
     23        1           0.000007904    0.000015653    0.000022670
     24        1           0.000017228   -0.000061720   -0.000003534
     25        1           0.000053594   -0.000006025   -0.000030138
     26        8           0.000021816   -0.000001468    0.000009179
     27        1           0.000013624   -0.000001063    0.000008933
     28        8          -0.000040233    0.000001965    0.000034322
     29        8          -0.000029673   -0.000012607    0.000002574
     30        8          -0.000032454    0.000017801    0.000024891
     31        1           0.000008471    0.000019581   -0.000011901
     32        1          -0.000017470   -0.000004796   -0.000008254
     33        1          -0.000048528    0.000002646    0.000001371
     34        1           0.000006227   -0.000001797   -0.000006733
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000077850 RMS     0.000030179
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 27 04:05:01 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000235088 RMS     0.000037849
 Search for a local minimum.
 Step number  21 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37849D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.09D-05 DEPred=-5.88D-05 R= 8.65D-01
 TightC=F SS=  1.41D+00  RLast= 1.83D-01 DXNew= 2.5227D-01 5.5012D-01
 Trust test= 8.65D-01 RLast= 1.83D-01 DXMaxT set to 2.52D-01
 ITU=  1  0 -1  1  0  0 -1  1  0  0  0  0  0 -1  0 -1  1  0  0  1
 ITU=  0
     Eigenvalues ---    0.00012   0.00075   0.00105   0.00183   0.00192
     Eigenvalues ---    0.00216   0.00251   0.00267   0.00287   0.00302
     Eigenvalues ---    0.00402   0.00516   0.00749   0.00925   0.01068
     Eigenvalues ---    0.01121   0.01294   0.01472   0.01653   0.01769
     Eigenvalues ---    0.01937   0.01960   0.02329   0.02698   0.02851
     Eigenvalues ---    0.03002   0.03258   0.03396   0.03691   0.03858
     Eigenvalues ---    0.03936   0.04062   0.04264   0.04574   0.04727
     Eigenvalues ---    0.04771   0.04810   0.04913   0.05031   0.05043
     Eigenvalues ---    0.05533   0.05801   0.05999   0.06193   0.06452
     Eigenvalues ---    0.06782   0.07644   0.08766   0.09896   0.10689
     Eigenvalues ---    0.12386   0.13286   0.13365   0.14471   0.15634
     Eigenvalues ---    0.15980   0.15987   0.16272   0.16911   0.17529
     Eigenvalues ---    0.18011   0.19968   0.20639   0.23852   0.24537
     Eigenvalues ---    0.25915   0.29515   0.30126   0.30328   0.30945
     Eigenvalues ---    0.33748   0.34011   0.35558   0.35935   0.35980
     Eigenvalues ---    0.36045   0.36171   0.36310   0.36637   0.37019
     Eigenvalues ---    0.37286   0.42519   0.47354   0.47883   0.48354
     Eigenvalues ---    0.48532   0.51199   0.55235   0.55953   0.56132
     Eigenvalues ---    0.57089   0.57213   0.57767   0.58184   0.80974
     Eigenvalues ---    0.90603
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19
 RFO step:  Lambda=-7.35462686D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.59D-04 SmlDif=  1.00D-05
 RMS Error=  0.1342007358D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.92013    0.07504    0.00483
 Iteration  1 RMS(Cart)=  0.00293690 RMS(Int)=  0.00000757
 Iteration  2 RMS(Cart)=  0.00000856 RMS(Int)=  0.00000362
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000362
 ITry= 1 IFail=0 DXMaxC= 2.01D-02 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86099  -0.00002   0.00004  -0.00003   0.00000   2.86099
    R2        2.45877   0.00002   0.00001   0.00011   0.00012   2.45890
    R3        2.30752   0.00008   0.00003  -0.00001   0.00002   2.30754
    R4        2.88040  -0.00010  -0.00006  -0.00010  -0.00016   2.88024
    R5        2.77228  -0.00010  -0.00004  -0.00008  -0.00012   2.77216
    R6        2.05743   0.00003   0.00001   0.00000   0.00002   2.05745
    R7        2.04904  -0.00003   0.00000  -0.00006  -0.00007   2.04897
    R8        2.05203   0.00001   0.00002   0.00000   0.00002   2.05205
    R9        2.05152   0.00004   0.00000   0.00012   0.00012   2.05164
   R10        1.90621  -0.00002   0.00004  -0.00007  -0.00004   1.90618
   R11        1.91322  -0.00002  -0.00005  -0.00008  -0.00013   1.91309
   R12        3.90807  -0.00001   0.00012  -0.00020  -0.00008   3.90799
   R13        4.56511   0.00002   0.00262   0.00368   0.00629   4.57140
   R14        1.81394  -0.00003  -0.00001  -0.00003  -0.00004   1.81390
   R15        3.89248  -0.00001  -0.00001   0.00016   0.00015   3.89263
   R16        4.34268   0.00001   0.00021   0.00001   0.00023   4.34291
   R17        3.87760   0.00007   0.00001   0.00089   0.00091   3.87850
   R18        4.52356   0.00004  -0.00137   0.00086  -0.00051   4.52305
   R19        4.58256   0.00000   0.00026  -0.00229  -0.00204   4.58053
   R20        2.86122  -0.00001   0.00001   0.00004   0.00006   2.86127
   R21        2.48364   0.00001   0.00000  -0.00001  -0.00002   2.48363
   R22        2.28652   0.00004   0.00000   0.00002   0.00002   2.28655
   R23        2.87685   0.00000   0.00003  -0.00004   0.00000   2.87685
   R24        2.78313  -0.00015   0.00004  -0.00017  -0.00013   2.78300
   R25        2.05515   0.00002  -0.00003   0.00009   0.00006   2.05521
   R26        2.05321   0.00001   0.00000   0.00002   0.00002   2.05323
   R27        2.05011   0.00000   0.00000   0.00000   0.00000   2.05011
   R28        2.04701   0.00000   0.00000   0.00000   0.00000   2.04701
   R29        1.91126   0.00005  -0.00005   0.00015   0.00010   1.91137
   R30        1.90888  -0.00002   0.00000  -0.00005  -0.00004   1.90884
   R31        1.81887   0.00000   0.00000   0.00001   0.00001   1.81888
   R32        1.80969  -0.00002   0.00001  -0.00007  -0.00006   1.80964
   R33        1.81378   0.00001  -0.00001   0.00006   0.00005   1.81383
   R34        1.80837   0.00000   0.00001  -0.00003  -0.00002   1.80835
   R35        1.80809  -0.00001   0.00000  -0.00002  -0.00001   1.80807
    A1        2.10260   0.00002   0.00000  -0.00006  -0.00006   2.10254
    A2        2.11149  -0.00002   0.00001   0.00011   0.00012   2.11162
    A3        2.06860   0.00001  -0.00001  -0.00003  -0.00005   2.06855
    A4        1.99730   0.00001   0.00008  -0.00050  -0.00042   1.99688
    A5        1.86244   0.00001   0.00009   0.00007   0.00017   1.86260
    A6        1.83039   0.00001  -0.00011   0.00046   0.00035   1.83073
    A7        1.98130  -0.00006   0.00030  -0.00096  -0.00066   1.98064
    A8        1.90997   0.00002  -0.00010   0.00046   0.00036   1.91033
    A9        1.87265   0.00002  -0.00032   0.00064   0.00032   1.87297
   A10        1.89852  -0.00001   0.00009  -0.00014  -0.00005   1.89847
   A11        1.95552   0.00003  -0.00020   0.00040   0.00020   1.95572
   A12        1.94632  -0.00006   0.00013  -0.00046  -0.00034   1.94599
   A13        1.86348  -0.00001  -0.00005   0.00002  -0.00003   1.86346
   A14        1.89699   0.00003  -0.00002  -0.00001  -0.00003   1.89697
   A15        1.90035   0.00003   0.00005   0.00020   0.00025   1.90061
   A16        1.90356  -0.00001  -0.00020  -0.00011  -0.00031   1.90324
   A17        1.92460  -0.00004   0.00020  -0.00078  -0.00059   1.92401
   A18        1.94126   0.00004  -0.00012   0.00068   0.00057   1.94183
   A19        1.86355   0.00001   0.00010   0.00000   0.00010   1.86366
   A20        2.00403  -0.00002  -0.00056  -0.00082  -0.00138   2.00265
   A21        1.82326   0.00001   0.00065   0.00100   0.00166   1.82492
   A22        1.92910   0.00000  -0.00140  -0.00127  -0.00265   1.92646
   A23        1.98775   0.00002   0.00001   0.00016   0.00017   1.98792
   A24        2.01113   0.00000  -0.00002   0.00028   0.00027   2.01140
   A25        1.36811  -0.00002   0.00016   0.00011   0.00026   1.36837
   A26        1.68996   0.00004   0.00001   0.00085   0.00086   1.69082
   A27        1.42579  -0.00001   0.00041   0.00033   0.00075   1.42653
   A28        1.62505  -0.00001   0.00018  -0.00085  -0.00068   1.62437
   A29        1.56377  -0.00004  -0.00132  -0.00049  -0.00181   1.56196
   A30        1.60547  -0.00002  -0.00045  -0.00022  -0.00066   1.60481
   A31        1.67216   0.00003   0.00008   0.00021   0.00028   1.67244
   A32        1.73155   0.00005   0.00177   0.00056   0.00232   1.73387
   A33        1.77812   0.00005   0.00133  -0.00081   0.00052   1.77864
   A34        1.97583   0.00002  -0.00008   0.00008   0.00000   1.97583
   A35        2.15938  -0.00005   0.00009  -0.00007   0.00002   2.15941
   A36        2.14717   0.00003  -0.00001  -0.00002  -0.00003   2.14715
   A37        1.98278   0.00008  -0.00020   0.00021   0.00001   1.98279
   A38        1.90050  -0.00017   0.00015  -0.00012   0.00003   1.90052
   A39        1.82540   0.00003   0.00006  -0.00009  -0.00003   1.82537
   A40        1.97208   0.00007  -0.00004  -0.00001  -0.00006   1.97202
   A41        1.90930  -0.00004   0.00002  -0.00004  -0.00002   1.90928
   A42        1.86447   0.00002   0.00003   0.00004   0.00007   1.86454
   A43        1.94063   0.00001   0.00000   0.00001   0.00002   1.94065
   A44        1.90870  -0.00001   0.00001  -0.00009  -0.00008   1.90862
   A45        1.92973   0.00000   0.00000   0.00008   0.00007   1.92981
   A46        1.89623   0.00000  -0.00001   0.00000  -0.00001   1.89623
   A47        1.89456   0.00000  -0.00002   0.00001   0.00000   1.89456
   A48        1.89305   0.00000   0.00002  -0.00002   0.00000   1.89305
   A49        1.98450  -0.00024   0.00003  -0.00058  -0.00054   1.98396
   A50        1.93761   0.00010   0.00015   0.00055   0.00070   1.93831
   A51        1.88738   0.00010  -0.00016   0.00028   0.00012   1.88750
   A52        1.91125   0.00003   0.00002  -0.00028  -0.00026   1.91099
   A53        1.89281   0.00006  -0.00002  -0.00016  -0.00017   1.89264
   A54        1.84429  -0.00004  -0.00005   0.00024   0.00019   1.84448
   A55        1.91735   0.00000   0.00000   0.00005   0.00004   1.91739
   A56        1.79418   0.00001  -0.00010   0.00010   0.00001   1.79419
   A57        1.10271  -0.00001   0.00009  -0.00028  -0.00018   1.10253
   A58        2.35846  -0.00001  -0.00013   0.00831   0.00819   2.36665
   A59        1.99332   0.00001   0.00052  -0.00891  -0.00839   1.98493
   A60        1.97232   0.00001  -0.00031   0.00042   0.00011   1.97243
   A61        2.09256   0.00002  -0.00054   0.00179   0.00124   2.09380
   A62        1.84572  -0.00001  -0.00002   0.00021   0.00020   1.84592
   A63        2.99315  -0.00003   0.00033  -0.00074  -0.00042   2.99274
   A64        3.05807   0.00003   0.00016   0.00095   0.00112   3.05919
   A65        2.67636   0.00002  -0.00092   0.00232   0.00141   2.67776
   A66        3.09612   0.00003   0.00069   0.00063   0.00133   3.09745
   A67        2.97288  -0.00001  -0.00036   0.00011  -0.00026   2.97262
   A68        3.14174  -0.00001  -0.00090   0.00032  -0.00058   3.14116
    D1       -0.70661  -0.00002   0.00131  -0.00109   0.00022  -0.70640
    D2       -2.91352   0.00005   0.00078   0.00046   0.00125  -2.91228
    D3        1.38639   0.00002   0.00116  -0.00050   0.00066   1.38704
    D4        2.46930  -0.00005   0.00142  -0.00170  -0.00028   2.46902
    D5        0.26239   0.00002   0.00090  -0.00015   0.00075   0.26314
    D6       -1.72089  -0.00001   0.00127  -0.00111   0.00016  -1.72073
    D7        0.03953   0.00001   0.00027  -0.00035  -0.00008   0.03945
    D8       -3.13555   0.00003   0.00016   0.00025   0.00041  -3.13514
    D9        0.09405  -0.00003  -0.00122  -0.00173  -0.00295   0.09110
   D10       -3.01388  -0.00006  -0.00111  -0.00233  -0.00344  -3.01732
   D11       -3.09801   0.00004   0.00010   0.00355   0.00365  -3.09436
   D12        1.12912   0.00003   0.00023   0.00337   0.00360   1.13272
   D13       -1.00610   0.00002   0.00022   0.00316   0.00338  -1.00272
   D14       -0.95416   0.00000   0.00054   0.00245   0.00300  -0.95116
   D15       -3.01022   0.00000   0.00067   0.00228   0.00295  -3.00728
   D16        1.13774  -0.00001   0.00066   0.00206   0.00272   1.14047
   D17        1.13719   0.00001   0.00026   0.00297   0.00323   1.14042
   D18       -0.91887   0.00000   0.00039   0.00279   0.00318  -0.91569
   D19       -3.05409  -0.00001   0.00038   0.00258   0.00295  -3.05114
   D20       -2.70386  -0.00001   0.00089   0.00245   0.00334  -2.70052
   D21        1.53823   0.00000   0.00077   0.00296   0.00374   1.54197
   D22       -0.47608  -0.00001  -0.00007   0.00180   0.00172  -0.47436
   D23        1.36288   0.00001   0.00050   0.00372   0.00422   1.36710
   D24       -0.67822   0.00003   0.00038   0.00423   0.00462  -0.67360
   D25       -2.69253   0.00001  -0.00047   0.00307   0.00260  -2.68993
   D26       -0.74957   0.00001   0.00066   0.00330   0.00396  -0.74561
   D27       -2.79066   0.00002   0.00054   0.00381   0.00435  -2.78631
   D28        1.47822   0.00001  -0.00031   0.00265   0.00234   1.48055
   D29       -2.02734  -0.00002   0.00206   0.00177   0.00383  -2.02351
   D30        2.19006   0.00001   0.00213   0.00232   0.00446   2.19453
   D31        0.05999   0.00002   0.00239   0.00275   0.00515   0.06514
   D32        0.42521   0.00000  -0.00036  -0.00208  -0.00244   0.42278
   D33       -2.54767   0.00002   0.00000  -0.00218  -0.00218  -2.54985
   D34        2.01877  -0.00003  -0.00183  -0.00267  -0.00450   2.01427
   D35        2.59735   0.00000  -0.00117  -0.00231  -0.00348   2.59386
   D36       -0.37554   0.00002  -0.00081  -0.00242  -0.00322  -0.37876
   D37       -2.09228  -0.00003  -0.00264  -0.00291  -0.00555  -2.09783
   D38       -1.65085   0.00002  -0.00092  -0.00209  -0.00300  -1.65385
   D39        1.65945   0.00003  -0.00056  -0.00219  -0.00274   1.65671
   D40       -0.05729  -0.00002  -0.00239  -0.00268  -0.00507  -0.06236
   D41        0.58899  -0.00001  -0.00210  -0.00004  -0.00214   0.58685
   D42        2.76963  -0.00002  -0.00321  -0.00067  -0.00388   2.76575
   D43       -1.44843   0.00001  -0.00279   0.00009  -0.00269  -1.45112
   D44       -0.05623  -0.00001  -0.00225  -0.00255  -0.00481  -0.06104
   D45        1.62769  -0.00001  -0.00257  -0.00549  -0.00806   1.61962
   D46       -2.02227  -0.00003  -0.00147  -0.00775  -0.00923  -2.03150
   D47       -0.29260   0.00003   0.00086   0.00217   0.00303  -0.28957
   D48        2.89447   0.00000   0.00017   0.00154   0.00170   2.89617
   D49       -1.71679   0.00003   0.00017   0.00172   0.00189  -1.71490
   D50        1.65569   0.00000  -0.00046  -0.00012  -0.00059   1.65510
   D51       -0.44712   0.00004  -0.00058   0.00001  -0.00057  -0.44769
   D52       -2.50101  -0.00004  -0.00073  -0.00103  -0.00177  -2.50278
   D53        0.17536  -0.00001  -0.00179   0.00217   0.00037   0.17573
   D54       -3.12995  -0.00002  -0.00222   0.00219  -0.00003  -3.12997
   D55       -1.39388   0.00003  -0.00048   0.00274   0.00225  -1.39163
   D56        1.97926  -0.00006  -0.00130  -0.00249  -0.00380   1.97546
   D57       -0.18514   0.00000  -0.00148  -0.00211  -0.00359  -0.18873
   D58       -2.20080  -0.00006  -0.00141  -0.00286  -0.00428  -2.20508
   D59       -1.18230  -0.00002  -0.00062  -0.00177  -0.00238  -1.18468
   D60        2.93649   0.00003  -0.00079  -0.00139  -0.00218   2.93431
   D61        0.92083  -0.00003  -0.00073  -0.00213  -0.00286   0.91797
   D62       -2.86150  -0.00005  -0.00071  -0.00197  -0.00268  -2.86418
   D63        1.25729   0.00001  -0.00089  -0.00159  -0.00247   1.25481
   D64       -0.75838  -0.00006  -0.00082  -0.00234  -0.00316  -0.76153
   D65        0.02604   0.00001   0.00106   0.00119   0.00225   0.02829
   D66       -2.24983   0.00002   0.00109  -0.00802  -0.00693  -2.25676
   D67        1.83855   0.00001   0.00193  -0.01043  -0.00851   1.83004
   D68        1.39301   0.00000   0.00141   0.00138   0.00280   1.39581
   D69       -0.88286   0.00001   0.00145  -0.00783  -0.00638  -0.88924
   D70       -3.07767   0.00000   0.00228  -0.01024  -0.00796  -3.08562
   D71        3.01762  -0.00002   0.00145   0.00048   0.00193   3.01956
   D72        0.74175   0.00000   0.00149  -0.00874  -0.00725   0.73451
   D73       -1.45305  -0.00001   0.00232  -0.01115  -0.00882  -1.46188
   D74       -1.64294  -0.00003   0.00120   0.00035   0.00156  -1.64138
   D75        2.36437  -0.00002   0.00124  -0.00886  -0.00762   2.35675
   D76        0.16956  -0.00002   0.00208  -0.01128  -0.00919   0.16037
   D77       -0.14805  -0.00002   0.00145  -0.00286  -0.00141  -0.14946
   D78       -0.70601   0.00000  -0.00142   0.00237   0.00096  -0.70505
   D79       -2.92039  -0.00001  -0.00132   0.00233   0.00100  -2.91939
   D80        1.37480   0.00002  -0.00146   0.00238   0.00092   1.37573
   D81        2.47738  -0.00001  -0.00158   0.00251   0.00093   2.47831
   D82        0.26301  -0.00003  -0.00149   0.00246   0.00097   0.26398
   D83       -1.72498   0.00001  -0.00162   0.00251   0.00089  -1.72409
   D84       -3.08226  -0.00001   0.00003  -0.00013  -0.00010  -3.08236
   D85        0.01787   0.00000   0.00019  -0.00026  -0.00007   0.01780
   D86       -1.07525   0.00006   0.00028   0.00016   0.00043  -1.07482
   D87        3.11391   0.00006   0.00028   0.00020   0.00048   3.11439
   D88        1.03060   0.00006   0.00025   0.00024   0.00049   1.03108
   D89        1.10112  -0.00005   0.00028   0.00016   0.00043   1.10155
   D90       -0.99291  -0.00005   0.00028   0.00020   0.00048  -0.99243
   D91       -3.07622  -0.00005   0.00025   0.00024   0.00049  -3.07574
   D92       -3.10748   0.00000   0.00030   0.00017   0.00048  -3.10701
   D93        1.08168   0.00000   0.00031   0.00021   0.00052   1.08220
   D94       -1.00164   0.00000   0.00028   0.00025   0.00053  -1.00111
   D95       -0.62262   0.00003   0.00109  -0.00039   0.00070  -0.62192
   D96        1.55599   0.00001   0.00133  -0.00032   0.00102   1.55700
   D97       -2.72268   0.00001   0.00128  -0.00027   0.00101  -2.72167
   D98       -2.84310   0.00001   0.00127  -0.00057   0.00070  -2.84240
   D99       -0.66450  -0.00001   0.00151  -0.00049   0.00102  -0.66348
   D100       1.34002  -0.00001   0.00146  -0.00045   0.00102   1.34104
   D101       1.33969   0.00000   0.00125  -0.00054   0.00071   1.34040
   D102      -2.76489  -0.00002   0.00149  -0.00046   0.00103  -2.76386
   D103      -0.76037  -0.00002   0.00144  -0.00041   0.00103  -0.75935
         Item               Value     Threshold  Converged?
 Maximum Force            0.000235     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.020109     0.001800     NO 
 RMS     Displacement     0.002939     0.001200     NO 
 Predicted change in Energy=-1.846540D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 27 04:05:02 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.169998    0.652503   -0.998694
      2          6           0       -2.182960   -0.860558   -1.049572
      3          6           0       -3.574664   -1.480445   -1.005418
      4          1           0       -3.475689   -2.560165   -0.998243
      5          1           0       -4.162557   -1.225560   -1.882112
      6          1           0       -4.118212   -1.175029   -0.116612
      7          7           0       -1.301100   -1.326559    0.026137
      8          1           0       -1.703406   -1.112914   -1.993886
      9          1           0       -0.950595   -2.242680   -0.209136
     10          1           0       -1.822513   -1.425649    0.888220
     11          8           0       -3.050612    1.342537   -1.663129
     12          1           0       -3.692818    0.804827   -2.131956
     13          8           0       -1.316165    1.252926   -0.365025
     14         29           0        0.157999    0.073559    0.459043
     15         17           0        1.520228    1.870740    0.901822
     16          6           0        2.231217   -1.012051   -1.411522
     17          6           0        2.769265   -1.254233   -0.017099
     18          6           0        3.645347   -2.494513    0.091393
     19          1           0        3.087180   -3.392685   -0.158138
     20          1           0        4.014191   -2.586435    1.107489
     21          1           0        4.494881   -2.420013   -0.576534
     22          7           0        1.644638   -1.259487    0.933706
     23          1           0        3.364428   -0.371223    0.204006
     24          1           0        1.277790   -2.198349    1.017338
     25          1           0        1.999231   -1.022356    1.849327
     26          8           0        3.113326   -1.251693   -2.355865
     27          1           0        2.739826   -1.032464   -3.215433
     28          8           0        1.117969   -0.596224   -1.639207
     29          8           0       -0.777171    4.131651    0.147918
     30          8           0       -1.000576    0.125326    2.552806
     31          1           0       -1.271270    3.371999   -0.161642
     32          1           0       -1.227893    1.011718    2.832745
     33          1           0       -0.619534   -0.300017    3.320491
     34          1           0        0.041611    3.739938    0.460077
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513972   0.000000
     3  C    2.553938   1.524155   0.000000
     4  H    3.467862   2.135988   1.084270   0.000000
     5  H    2.877123   2.178336   1.085899   1.741891   0.000000
     6  H    2.813091   2.171291   1.085679   1.763154   1.766779
     7  N    2.392060   1.466964   2.501375   2.701847   3.440864
     8  H    2.079618   1.088754   2.147966   2.495362   2.464266
     9  H    3.239202   2.033548   2.846191   2.664504   3.761659
    10  H    2.828411   2.050436   2.580484   2.752973   3.631884
    11  O    1.301192   2.445997   2.945581   3.981689   2.807044
    12  H    1.904328   2.494941   2.550592   3.557475   2.098940
    13  O    1.221096   2.384692   3.603087   4.427660   4.067725
    14  Cu   2.807089   2.937445   4.300273   4.718461   5.082904
    15  Cl   4.325949   4.998154   6.389518   6.942792   7.044956
    16  C    4.723543   4.431582   5.838884   5.927582   6.414623
    17  C    5.384747   5.074005   6.424436   6.455041   7.178388
    18  C    6.701511   6.159609   7.372916   7.204219   8.152811
    19  H    6.686405   5.914449   6.982457   6.668592   7.760619
    20  H    7.291840   6.785002   7.954766   7.780302   8.811861
    21  H    7.351135   6.873807   8.135372   7.982948   8.836429
    22  N    4.684157   4.329324   5.572264   5.625116   6.453951
    23  H    5.755378   5.708277   7.130503   7.281762   7.857307
    24  H    4.907035   4.247187   5.305962   5.175813   6.241034
    25  H    5.319666   5.091220   6.279149   6.359894   7.206424
    26  O    5.777663   5.469007   6.826803   6.853492   7.291337
    27  H    5.644415   5.380923   6.705045   6.773657   7.032632
    28  O    3.574956   3.363581   4.817088   5.036824   5.323441
    29  O    3.919076   5.322816   6.375874   7.305893   6.654439
    30  O    3.776059   3.917542   4.676044   5.093918   5.611730
    31  H    2.983961   4.419744   5.437259   6.383567   5.697113
    32  H    3.961884   4.414744   5.142928   5.699772   5.987281
    33  H    4.686854   4.675036   5.370260   5.649544   6.362131
    34  H    4.068351   5.328445   6.517478   7.361344   6.914987
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.824794   0.000000
     8  H    3.059298   2.070746   0.000000
     9  H    3.343985   1.008705   2.242416   0.000000
    10  H    2.518479   1.012363   2.901470   1.622335   0.000000
    11  O    3.141596   3.610884   2.820214   4.402039   3.959857
    12  H    2.856992   3.862705   2.766686   4.528170   4.194583
    13  O    3.715931   2.609018   2.898335   3.518125   3.000296
    14  Cu   4.491808   2.068020   3.299910   2.653377   2.520763
    15  Cl   6.488908   4.353095   5.261096   4.925386   4.694708
    16  C    6.482176   3.826623   3.978766   3.617196   4.678953
    17  C    6.888652   4.071238   4.892080   3.853735   4.683312
    18  C    7.877637   5.082885   5.904775   4.612638   5.628046
    19  H    7.539059   4.853848   5.614004   4.198660   5.391585
    20  H    8.344248   5.568566   6.669386   5.147890   5.955050
    21  H    8.714751   5.928933   6.491237   5.460736   6.560772
    22  N    5.858391   3.083107   4.449907   3.001332   3.471428
    23  H    7.532516   4.765653   5.573488   4.721489   5.337070
    24  H    5.608018   2.897097   4.374148   2.543994   3.197752
    25  H    6.427389   3.782690   5.337416   3.798412   3.961325
    26  O    7.570685   5.016642   4.832307   4.701697   5.909049
    27  H    7.526998   5.188771   4.608791   4.911380   6.148943
    28  O    5.483695   3.026327   2.890142   3.005808   3.965132
    29  O    6.276415   5.484650   5.740269   6.386678   5.703014
    30  O    4.305389   2.929564   4.764412   3.638444   2.419081
    31  H    5.364939   4.702403   4.863980   5.624029   4.942014
    32  H    4.672742   3.653758   5.294955   4.463300   3.174194
    33  H    4.981975   3.517256   5.484358   4.042500   2.937711
    34  H    6.464797   5.259331   5.711146   6.101150   5.508316
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959874   0.000000
    13  O    2.168274   2.995215   0.000000
    14  Cu   4.050815   4.698598   2.059892   0.000000
    15  Cl   5.267880   6.125017   3.167290   2.298170   0.000000
    16  C    5.788360   6.238129   4.336957   2.995963   3.763980
    17  C    6.582067   7.104285   4.806001   2.967904   3.488548
    18  C    7.914365   8.347311   6.234439   4.346465   4.922231
    19  H    7.896824   8.214831   6.404214   4.579941   5.593076
    20  H    8.545443   9.021787   6.732138   4.729298   5.111610
    21  H    8.501290   8.936293   6.877752   5.108705   5.426293
    22  N    5.963175   6.492157   4.094542   2.052416   3.132861
    23  H    6.897529   7.526256   4.986944   3.247162   2.985702
    24  H    6.201439   6.606365   4.533303   2.593683   4.077942
    25  H    6.590219   7.182522   4.590437   2.554223   3.081755
    26  O    6.723396   7.113579   5.464152   4.291149   4.785402
    27  H    6.448213   6.777054   5.458837   4.625028   5.183416
    28  O    4.597438   5.034820   3.311784   2.402666   3.564345
    29  O    4.028347   4.976602   2.973328   4.176057   3.310307
    30  O    4.843384   5.445814   3.144013   2.393496   3.482337
    31  H    3.088565   4.041831   2.129283   3.647981   3.343232
    32  H    4.862575   5.546793   3.208069   2.904360   3.466779
    33  H    5.783130   6.355701   4.059551   2.988646   3.891110
    34  H    4.451671   5.411050   2.951199   3.668226   2.423912
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514121   0.000000
    18  C    2.540908   1.522362   0.000000
    19  H    2.823307   2.166550   1.086522   0.000000
    20  H    3.464548   2.142265   1.084871   1.763859   0.000000
    21  H    2.793517   2.156330   1.083229   1.761468   1.759174
    22  N    2.430101   1.472700   2.497522   2.797067   2.721355
    23  H    2.074790   1.087571   2.144751   3.055691   2.479039
    24  H    2.866302   2.045951   2.559378   2.466186   2.765254
    25  H    3.269107   2.032306   2.822636   3.291202   2.656451
    26  O    1.314279   2.363939   2.795840   3.068311   3.819412
    27  H    1.874352   3.206148   3.727286   3.877931   4.767230
    28  O    1.209989   2.406447   3.603626   3.727137   4.460199
    29  O    6.159538   6.450750   7.966675   8.464190   8.307262
    30  O    5.239657   4.766477   5.874241   6.036172   5.881367
    31  H    5.748870   6.144008   7.658532   8.047177   8.065341
    32  H    5.837370   5.406794   6.599783   6.853029   6.588070
    33  H    5.570074   4.851186   5.782050   5.950226   5.621076
    34  H    5.556856   5.710476   7.210494   7.780231   7.498234
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428050   0.000000
    23  H    2.466719   2.068611   0.000000
    24  H    3.597115   1.011451   2.890321   0.000000
    25  H    3.750535   1.010114   2.234909   1.611099   0.000000
    26  O    2.537653   3.602552   2.718679   3.955230   4.356311
    27  H    3.459667   4.297247   3.538351   4.627438   5.118630
    28  O    3.982337   2.708723   2.914556   3.106377   3.623270
    29  O    8.440596   5.962129   6.118158   6.711755   6.096473
    30  O    6.817006   3.396520   4.981634   3.598344   3.287993
    31  H    8.183400   5.581484   5.969515   6.238307   5.835283
    32  H    7.493338   4.125065   5.469206   4.458552   3.939404
    33  H    6.770409   3.426923   5.058607   3.536668   3.089341
    34  H    7.671451   5.271458   5.292290   6.091135   5.333079
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962508   0.000000
    28  O    2.219164   2.303304   0.000000
    29  O    7.098259   7.095736   5.397979   0.000000
    30  O    6.550986   6.971633   4.752036   4.678037   0.000000
    31  H    6.739275   6.694313   4.861940   0.957618   4.240565
    32  H    7.133785   7.516777   5.299709   4.140704   0.956938
    33  H    6.860099   7.385126   5.263579   5.452500   0.956791
    34  H    6.502411   6.600421   4.936380   0.959837   4.304775
                   31         32         33         34
    31  H    0.000000
    32  H    3.813025   0.000000
    33  H    5.102325   1.525990   0.000000
    34  H    1.498523   3.832020   4.994028   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.33D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.371276   -0.651627   -0.635448
      2          6           0       -1.800742   -1.931154   -0.061503
      3          6           0       -2.845257   -2.896605    0.486165
      4          1           0       -2.337684   -3.753526    0.914765
      5          1           0       -3.497775   -3.276943   -0.294053
      6          1           0       -3.452444   -2.430891    1.256317
      7          7           0       -0.792935   -1.536878    0.928879
      8          1           0       -1.273801   -2.399469   -0.891201
      9          1           0       -0.119628   -2.281437    1.027752
     10          1           0       -1.224150   -1.410417    1.836039
     11          8           0       -3.458716   -0.676202   -1.349571
     12          1           0       -3.850333   -1.548692   -1.431770
     13          8           0       -1.806344    0.418245   -0.470217
     14         29           0        0.019493    0.310493    0.477340
     15         17           0        0.589638    2.458073   -0.109529
     16          6           0        2.325434   -0.720953   -1.133421
     17          6           0        2.934073   -0.115581    0.113834
     18          6           0        4.221891   -0.796500    0.555944
     19          1           0        4.049712   -1.840817    0.801477
     20          1           0        4.611381   -0.293267    1.434579
     21          1           0        4.967948   -0.745220   -0.227736
     22          7           0        1.911343   -0.076416    1.172765
     23          1           0        3.145845    0.916028   -0.157729
     24          1           0        1.935875   -0.940587    1.697778
     25          1           0        2.159498    0.649433    1.829949
     26          8           0        3.218886   -1.042203   -2.042196
     27          1           0        2.778149   -1.371673   -2.831893
     28          8           0        1.134956   -0.856181   -1.302386
     29          8           0       -2.411658    3.213142   -1.284360
     30          8           0       -1.041068    0.896247    2.541540
     31          1           0       -2.578927    2.278381   -1.160768
     32          1           0       -1.588654    1.677952    2.472139
     33          1           0       -0.515174    1.016598    3.331731
     34          1           0       -1.501016    3.306199   -0.995642
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4671601      0.2933452      0.2461722
 Leave Link  202 at Thu May 27 04:05:02 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1962.3461795826 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2572
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.51D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     165
 GePol: Fraction of low-weight points (<1% of avg)   =       6.42%
 GePol: Cavity surface area                          =    341.956 Ang**2
 GePol: Cavity volume                                =    361.456 Ang**3
 Leave Link  301 at Thu May 27 04:05:02 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.04D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  4.90D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 27 04:05:02 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 27 04:05:02 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000305   -0.000010   -0.000282 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97809926439    
 Leave Link  401 at Thu May 27 04:05:06 2021, MaxMem=  4294967296 cpu:        52.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19845552.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   1275.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.58D-15 for   2376   1003.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for    792.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.45D-09 for   1947   1866.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.15D-14 for    156.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.74D-15 for   2122    289.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    151.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.47D-16 for   2050    285.
 E= -2900.40430214011    
 DIIS: error= 6.64D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40430214011     IErMin= 1 ErrMin= 6.64D-04
 ErrMax= 6.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-03 BMatP= 1.65D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.64D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 RMSDP=3.97D-04 MaxDP=4.45D-02              OVMax= 1.33D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.70D-04    CP:  9.98D-01
 E= -2900.40433756572     Delta-E=       -0.000035425613 Rises=F Damp=F
 DIIS: error= 2.18D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40433756572     IErMin= 2 ErrMin= 2.18D-05
 ErrMax= 2.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 1.65D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-02 0.101D+01
 Coeff:     -0.605D-02 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=4.11D-05 MaxDP=5.67D-03 DE=-3.54D-05 OVMax= 3.22D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.72D-05    CP:  9.98D-01  1.06D+00
 E= -2900.40433875908     Delta-E=       -0.000001193357 Rises=F Damp=F
 DIIS: error= 8.28D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40433875908     IErMin= 3 ErrMin= 8.28D-06
 ErrMax= 8.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-07 BMatP= 2.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-02 0.218D+00 0.785D+00
 Coeff:     -0.247D-02 0.218D+00 0.785D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=3.17D-03 DE=-1.19D-06 OVMax= 1.25D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  9.98D-01  1.08D+00  1.08D+00
 E= -2900.40433886180     Delta-E=       -0.000000102720 Rises=F Damp=F
 DIIS: error= 8.44D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40433886180     IErMin= 3 ErrMin= 8.28D-06
 ErrMax= 8.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 6.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.137D+00 0.466D+00 0.671D+00
 Coeff:      0.110D-03-0.137D+00 0.466D+00 0.671D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.21D-06 MaxDP=1.86D-03 DE=-1.03D-07 OVMax= 6.53D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.93D-06    CP:  9.98D-01  1.09D+00  1.27D+00  7.62D-01
 E= -2900.40433895429     Delta-E=       -0.000000092487 Rises=F Damp=F
 DIIS: error= 4.22D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40433895429     IErMin= 5 ErrMin= 4.22D-06
 ErrMax= 4.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 4.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-03-0.622D-01 0.165D+00 0.269D+00 0.627D+00
 Coeff:      0.117D-03-0.622D-01 0.165D+00 0.269D+00 0.627D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=2.14D-04 DE=-9.25D-08 OVMax= 4.24D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  9.98D-01  1.09D+00  1.29D+00  7.87D-01  8.40D-01
 E= -2900.40433896140     Delta-E=       -0.000000007111 Rises=F Damp=F
 DIIS: error= 3.75D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40433896140     IErMin= 6 ErrMin= 3.75D-06
 ErrMax= 3.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-09 BMatP= 1.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.470D-05 0.159D-01-0.664D-01-0.907D-01 0.186D+00 0.956D+00
 Coeff:      0.470D-05 0.159D-01-0.664D-01-0.907D-01 0.186D+00 0.956D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.97D-06 MaxDP=4.71D-04 DE=-7.11D-09 OVMax= 6.59D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.89D-07    CP:  9.98D-01  1.08D+00  1.31D+00  7.30D-01  8.91D-01
                    CP:  1.41D+00
 E= -2900.40433896913     Delta-E=       -0.000000007727 Rises=F Damp=F
 DIIS: error= 3.41D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40433896913     IErMin= 7 ErrMin= 3.41D-06
 ErrMax= 3.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 5.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.359D-04 0.275D-01-0.842D-01-0.129D+00-0.121D+00 0.432D+00
 Coeff-Com:  0.875D+00
 Coeff:     -0.359D-04 0.275D-01-0.842D-01-0.129D+00-0.121D+00 0.432D+00
 Coeff:      0.875D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.47D-04 DE=-7.73D-09 OVMax= 6.67D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.18D-07    CP:  9.98D-01  1.08D+00  1.31D+00  7.55D-01  9.64D-01
                    CP:  1.87D+00  1.26D+00
 E= -2900.40433897570     Delta-E=       -0.000000006570 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40433897570     IErMin= 8 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 3.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-04-0.264D-02 0.278D-01 0.313D-01-0.266D+00-0.814D+00
 Coeff-Com:  0.406D+00 0.162D+01
 Coeff:     -0.248D-04-0.264D-02 0.278D-01 0.313D-01-0.266D+00-0.814D+00
 Coeff:      0.406D+00 0.162D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=4.56D-04 DE=-6.57D-09 OVMax= 1.44D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  9.98D-01  1.08D+00  1.32D+00  6.99D-01  1.01D+00
                    CP:  2.77D+00  2.71D+00  2.33D+00
 E= -2900.40433898671     Delta-E=       -0.000000011014 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40433898671     IErMin= 9 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 2.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-04-0.301D-01 0.102D+00 0.151D+00-0.207D-02-0.834D+00
 Coeff-Com: -0.681D+00 0.752D+00 0.154D+01
 Coeff:      0.261D-04-0.301D-01 0.102D+00 0.151D+00-0.207D-02-0.834D+00
 Coeff:     -0.681D+00 0.752D+00 0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=3.48D-06 MaxDP=5.56D-04 DE=-1.10D-08 OVMax= 1.88D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  9.98D-01  1.08D+00  1.33D+00  6.61D-01  9.64D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2900.40433899409     Delta-E=       -0.000000007377 Rises=F Damp=F
 DIIS: error= 7.58D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40433899409     IErMin=10 ErrMin= 7.58D-07
 ErrMax= 7.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-04-0.860D-02 0.220D-01 0.368D-01 0.825D-01 0.259D-01
 Coeff-Com: -0.373D+00-0.272D+00 0.464D+00 0.102D+01
 Coeff:      0.162D-04-0.860D-02 0.220D-01 0.368D-01 0.825D-01 0.259D-01
 Coeff:     -0.373D+00-0.272D+00 0.464D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=2.21D-04 DE=-7.38D-09 OVMax= 6.92D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  9.98D-01  1.08D+00  1.33D+00  6.42D-01  9.45D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.49D+00
 E= -2900.40433899494     Delta-E=       -0.000000000856 Rises=F Damp=F
 DIIS: error= 2.80D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40433899494     IErMin=11 ErrMin= 2.80D-07
 ErrMax= 2.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-11 BMatP= 2.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D-06 0.295D-02-0.126D-01-0.166D-01 0.234D-01 0.178D+00
 Coeff-Com: -0.109D-01-0.212D+00-0.158D+00 0.353D+00 0.853D+00
 Coeff:      0.505D-06 0.295D-02-0.126D-01-0.166D-01 0.234D-01 0.178D+00
 Coeff:     -0.109D-01-0.212D+00-0.158D+00 0.353D+00 0.853D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.91D-07 MaxDP=4.47D-05 DE=-8.56D-10 OVMax= 1.34D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.39D-08    CP:  9.98D-01  1.08D+00  1.33D+00  6.45D-01  9.47D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00  1.59D+00
                    CP:  1.24D+00
 E= -2900.40433899513     Delta-E=       -0.000000000190 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40433899513     IErMin=12 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 5.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-05 0.289D-02-0.996D-02-0.143D-01-0.221D-02 0.866D-01
 Coeff-Com:  0.489D-01-0.566D-01-0.155D+00 0.132D-01 0.417D+00 0.669D+00
 Coeff:     -0.240D-05 0.289D-02-0.996D-02-0.143D-01-0.221D-02 0.866D-01
 Coeff:      0.489D-01-0.566D-01-0.155D+00 0.132D-01 0.417D+00 0.669D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.92D-08 MaxDP=1.09D-05 DE=-1.90D-10 OVMax= 3.61D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.96D-08    CP:  9.98D-01  1.07D+00  1.33D+00  6.45D-01  9.43D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.88D+00  1.61D+00
                    CP:  1.37D+00  1.23D+00
 E= -2900.40433899512     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2900.40433899513     IErMin=13 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-12 BMatP= 1.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-06-0.630D-03 0.277D-02 0.367D-02-0.646D-02-0.397D-01
 Coeff-Com: -0.803D-04 0.563D-01 0.313D-01-0.855D-01-0.202D+00 0.223D-01
 Coeff-Com:  0.122D+01
 Coeff:     -0.190D-06-0.630D-03 0.277D-02 0.367D-02-0.646D-02-0.397D-01
 Coeff:     -0.803D-04 0.563D-01 0.313D-01-0.855D-01-0.202D+00 0.223D-01
 Coeff:      0.122D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.46D-08 MaxDP=7.20D-06 DE= 1.18D-11 OVMax= 3.50D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.42D-08    CP:  9.98D-01  1.07D+00  1.33D+00  6.44D-01  9.38D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00  1.62D+00
                    CP:  1.45D+00  1.43D+00  1.86D+00
 E= -2900.40433899520     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40433899520     IErMin=14 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 7.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-05-0.224D-02 0.788D-02 0.113D-01-0.429D-03-0.720D-01
 Coeff-Com: -0.380D-01 0.597D-01 0.118D+00-0.339D-01-0.358D+00-0.469D+00
 Coeff-Com:  0.376D+00 0.140D+01
 Coeff:      0.164D-05-0.224D-02 0.788D-02 0.113D-01-0.429D-03-0.720D-01
 Coeff:     -0.380D-01 0.597D-01 0.118D+00-0.339D-01-0.358D+00-0.469D+00
 Coeff:      0.376D+00 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.08D-08 MaxDP=6.64D-06 DE=-7.55D-11 OVMax= 5.01D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  9.98D-01  1.07D+00  1.33D+00  6.44D-01  9.34D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  1.61D+00
                    CP:  1.52D+00  1.61D+00  2.97D+00  2.50D+00
 E= -2900.40433899508     Delta-E=        0.000000000111 Rises=F Damp=F
 DIIS: error= 8.19D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2900.40433899520     IErMin=15 ErrMin= 8.19D-08
 ErrMax= 8.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 5.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.724D-06 0.365D-04-0.754D-03-0.831D-03 0.754D-02 0.216D-01
 Coeff-Com: -0.690D-02-0.494D-01 0.370D-03 0.861D-01 0.127D+00-0.176D+00
 Coeff-Com: -0.126D+01 0.437D+00 0.181D+01
 Coeff:      0.724D-06 0.365D-04-0.754D-03-0.831D-03 0.754D-02 0.216D-01
 Coeff:     -0.690D-02-0.494D-01 0.370D-03 0.861D-01 0.127D+00-0.176D+00
 Coeff:     -0.126D+01 0.437D+00 0.181D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.20D-05 DE= 1.11D-10 OVMax= 8.03D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.33D-08    CP:  9.98D-01  1.07D+00  1.33D+00  6.43D-01  9.35D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.59D+00
                    CP:  1.56D+00  1.69D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40433899523     Delta-E=       -0.000000000142 Rises=F Damp=F
 DIIS: error= 3.35D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40433899523     IErMin=16 ErrMin= 3.35D-08
 ErrMax= 3.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-13 BMatP= 3.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.664D-06 0.123D-02-0.451D-02-0.644D-02 0.362D-02 0.435D-01
 Coeff-Com:  0.239D-01-0.549D-01-0.605D-01 0.457D-01 0.239D+00 0.183D+00
 Coeff-Com: -0.624D+00-0.592D+00 0.616D+00 0.119D+01
 Coeff:     -0.664D-06 0.123D-02-0.451D-02-0.644D-02 0.362D-02 0.435D-01
 Coeff:      0.239D-01-0.549D-01-0.605D-01 0.457D-01 0.239D+00 0.183D+00
 Coeff:     -0.624D+00-0.592D+00 0.616D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=2.30D-05 DE=-1.42D-10 OVMax= 4.91D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.19D-08    CP:  9.98D-01  1.07D+00  1.33D+00  6.41D-01  9.31D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  1.58D+00
                    CP:  1.50D+00  1.53D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00
 E= -2900.40433899526     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 6.71D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40433899526     IErMin=17 ErrMin= 6.71D-09
 ErrMax= 6.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 9.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-06 0.203D-03-0.637D-03-0.957D-03-0.462D-03 0.273D-02
 Coeff-Com:  0.700D-02-0.226D-02-0.982D-02-0.706D-02 0.200D-01 0.558D-01
 Coeff-Com:  0.973D-01-0.153D+00-0.204D+00 0.189D+00 0.101D+01
 Coeff:     -0.232D-06 0.203D-03-0.637D-03-0.957D-03-0.462D-03 0.273D-02
 Coeff:      0.700D-02-0.226D-02-0.982D-02-0.706D-02 0.200D-01 0.558D-01
 Coeff:      0.973D-01-0.153D+00-0.204D+00 0.189D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.56D-08 MaxDP=5.14D-06 DE=-3.27D-11 OVMax= 9.49D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.22D-09    CP:  9.98D-01  1.07D+00  1.33D+00  6.41D-01  9.32D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00  1.57D+00
                    CP:  1.48D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.35D+00
 E= -2900.40433899514     Delta-E=        0.000000000116 Rises=F Damp=F
 DIIS: error= 2.62D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2900.40433899526     IErMin=18 ErrMin= 2.62D-09
 ErrMax= 2.62D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-14 BMatP= 1.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-06-0.266D-03 0.984D-03 0.139D-02-0.804D-03-0.104D-01
 Coeff-Com: -0.374D-02 0.119D-01 0.133D-01-0.121D-01-0.536D-01-0.369D-01
 Coeff-Com:  0.161D+00 0.124D+00-0.178D+00-0.262D+00 0.155D+00 0.109D+01
 Coeff:      0.126D-06-0.266D-03 0.984D-03 0.139D-02-0.804D-03-0.104D-01
 Coeff:     -0.374D-02 0.119D-01 0.133D-01-0.121D-01-0.536D-01-0.369D-01
 Coeff:      0.161D+00 0.124D+00-0.178D+00-0.262D+00 0.155D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=2.68D-06 DE= 1.16D-10 OVMax= 2.79D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.14D-09    CP:  9.98D-01  1.07D+00  1.33D+00  6.41D-01  9.32D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00  1.57D+00
                    CP:  1.46D+00  1.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  1.50D+00  1.33D+00
 E= -2900.40433899517     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.53D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2900.40433899526     IErMin=19 ErrMin= 1.53D-09
 ErrMax= 1.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-15 BMatP= 2.73D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.27D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.30D-15
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com:  0.890D-05-0.145D-05 0.115D-04-0.142D-03 0.124D-05-0.136D-03
 Coeff-Com:  0.556D-03 0.206D-03-0.178D-02-0.564D-02-0.467D-02 0.206D-01
 Coeff-Com:  0.151D-01-0.430D-01-0.121D+00 0.145D+00 0.995D+00
 Coeff:      0.890D-05-0.145D-05 0.115D-04-0.142D-03 0.124D-05-0.136D-03
 Coeff:      0.556D-03 0.206D-03-0.178D-02-0.564D-02-0.467D-02 0.206D-01
 Coeff:      0.151D-01-0.430D-01-0.121D+00 0.145D+00 0.995D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.80D-09 MaxDP=1.48D-06 DE=-3.09D-11 OVMax= 4.93D-08

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.05D-10    CP:  9.98D-01  1.07D+00  1.33D+00  6.40D-01  9.32D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00  1.57D+00
                    CP:  1.46D+00  1.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.52D+00  1.38D+00  1.31D+00
 E= -2900.40433899521     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.37D-09 at cycle  20 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2900.40433899526     IErMin=18 ErrMin= 1.37D-09
 ErrMax= 1.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-15 BMatP= 5.96D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.56D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.56D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.61D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.125D-03-0.105D-03-0.169D-03-0.782D-04 0.669D-03 0.138D-02
 Coeff-Com: -0.105D-02-0.134D-01 0.292D-03 0.218D-01 0.959D-02-0.682D-01
 Coeff-Com: -0.124D+00 0.334D+00 0.839D+00
 Coeff:      0.125D-03-0.105D-03-0.169D-03-0.782D-04 0.669D-03 0.138D-02
 Coeff:     -0.105D-02-0.134D-01 0.292D-03 0.218D-01 0.959D-02-0.682D-01
 Coeff:     -0.124D+00 0.334D+00 0.839D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.58D-09 MaxDP=2.99D-07 DE=-3.46D-11 OVMax= 3.07D-08

 Error on total polarization charges =  0.01434
 SCF Done:  E(UBHandHLYP) =  -2900.40433900     A.U. after   20 cycles
            NFock= 20  Conv=0.16D-08     -V/T= 2.0034
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890700875391D+03 PE=-1.079100444644D+04 EE= 3.037553052467D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu May 27 04:09:35 2021, MaxMem=  4294967296 cpu:      4254.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.16329765D+03


 **** Warning!!: The largest beta MO coefficient is  0.16661290D+03

 Leave Link  801 at Thu May 27 04:09:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 27 04:09:36 2021, MaxMem=  4294967296 cpu:        22.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 27 04:09:36 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 27 04:16:56 2021, MaxMem=  4294967296 cpu:      7003.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.24D+02 2.13D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.10D+01 3.99D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.55D-01 1.12D-01.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.41D-03 4.21D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.26D-05 5.14D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.84D-07 2.97D-05.
     99 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.69D-09 3.03D-06.
     36 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 2.33D-11 3.31D-07.
      3 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.78D-13 1.68D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.21D-15 2.55D-09.
      3 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 2.78D-15 3.80D-09.
      2 vectors produced by pass 11 Test12= 5.87D-14 1.00D-09 XBig12= 1.57D-15 2.54D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   758 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 27 04:50:10 2021, MaxMem=  4294967296 cpu:     31875.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu May 27 04:50:23 2021, MaxMem=  4294967296 cpu:       195.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 27 04:50:23 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 27 04:55:44 2021, MaxMem=  4294967296 cpu:      5130.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.37618633D-01-6.71883526D+00 3.31337215D+00
 Polarizability= 1.88465983D+02 9.14115217D+00 1.77548515D+02
                 6.26526277D+00 5.24283610D-01 1.59056262D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000095   -0.000001153   -0.000009654
      2        6           0.000005621    0.000001591   -0.000014988
      3        6           0.000002672   -0.000007177   -0.000013081
      4        1           0.000007980   -0.000000597   -0.000011990
      5        1           0.000008121   -0.000008543   -0.000016435
      6        1           0.000000390   -0.000004234   -0.000016413
      7        7          -0.000003417   -0.000001190   -0.000005576
      8        1           0.000008883   -0.000003901   -0.000009321
      9        1          -0.000001073   -0.000000909   -0.000005722
     10        1          -0.000001232   -0.000008337   -0.000004103
     11        8           0.000005652   -0.000004367   -0.000015924
     12        1           0.000008412   -0.000006591   -0.000011314
     13        8          -0.000000840    0.000001282   -0.000005199
     14       29          -0.000003966    0.000000976   -0.000000435
     15       17          -0.000006814    0.000004874    0.000004217
     16        6           0.000002849   -0.000001410    0.000009941
     17        6           0.000000650    0.000006002    0.000015859
     18        6           0.000002615    0.000006090    0.000017772
     19        1           0.000002878    0.000002522    0.000013854
     20        1          -0.000002796    0.000006834    0.000016508
     21        1           0.000004763    0.000006516    0.000019580
     22        7           0.000000455    0.000006653    0.000011542
     23        1          -0.000000525    0.000007207    0.000014022
     24        1           0.000001028   -0.000009611    0.000003374
     25        1          -0.000008466    0.000002795    0.000007785
     26        8           0.000009907    0.000003992    0.000013023
     27        1           0.000013950    0.000002238    0.000012453
     28        8           0.000005454    0.000002933    0.000003473
     29        8          -0.000007876   -0.000003756   -0.000005789
     30        8          -0.000013379    0.000001576   -0.000001081
     31        1          -0.000005997   -0.000002735   -0.000006281
     32        1          -0.000013578   -0.000001672   -0.000003557
     33        1          -0.000013489    0.000001414   -0.000005355
     34        1          -0.000008928    0.000000687   -0.000001185
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019580 RMS     0.000007973
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 27 04:55:44 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000025184 RMS     0.000002862
 Search for a local minimum.
 Step number  22 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28618D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.71D-06 DEPred=-1.85D-06 R= 1.47D+00
 TightC=F SS=  1.41D+00  RLast= 3.85D-02 DXNew= 4.2426D-01 1.1536D-01
 Trust test= 1.47D+00 RLast= 3.85D-02 DXMaxT set to 2.52D-01
 ITU=  1  1  0 -1  1  0  0 -1  1  0  0  0  0  0 -1  0 -1  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00010   0.00076   0.00101   0.00183   0.00191
     Eigenvalues ---    0.00212   0.00248   0.00271   0.00287   0.00305
     Eigenvalues ---    0.00404   0.00512   0.00748   0.00914   0.01066
     Eigenvalues ---    0.01108   0.01298   0.01467   0.01639   0.01767
     Eigenvalues ---    0.01938   0.01954   0.02329   0.02693   0.02849
     Eigenvalues ---    0.03003   0.03260   0.03389   0.03690   0.03856
     Eigenvalues ---    0.03939   0.04062   0.04247   0.04568   0.04727
     Eigenvalues ---    0.04769   0.04814   0.04913   0.05024   0.05032
     Eigenvalues ---    0.05534   0.05798   0.06000   0.06184   0.06442
     Eigenvalues ---    0.06784   0.07619   0.08728   0.09896   0.10663
     Eigenvalues ---    0.12400   0.13291   0.13365   0.14465   0.15637
     Eigenvalues ---    0.15977   0.15989   0.16260   0.16923   0.17532
     Eigenvalues ---    0.18017   0.19963   0.20643   0.23838   0.24539
     Eigenvalues ---    0.25909   0.29535   0.30038   0.30251   0.30954
     Eigenvalues ---    0.33771   0.34023   0.35564   0.35933   0.35976
     Eigenvalues ---    0.36046   0.36180   0.36304   0.36640   0.37020
     Eigenvalues ---    0.37287   0.42549   0.47328   0.47887   0.48356
     Eigenvalues ---    0.48524   0.51188   0.55237   0.55963   0.56123
     Eigenvalues ---    0.57090   0.57224   0.57769   0.58169   0.80971
     Eigenvalues ---    0.90599
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19
 RFO step:  Lambda=-4.16359387D-09.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  2.59D-04 SmlDif=  1.00D-05
 RMS Error=  0.1256325474D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.04100   -0.03233   -0.00725   -0.00143
 Iteration  1 RMS(Cart)=  0.00049904 RMS(Int)=  0.00000057
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000055
 ITry= 1 IFail=0 DXMaxC= 2.21D-03 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86099   0.00000   0.00000  -0.00001  -0.00002   2.86098
    R2        2.45890   0.00000   0.00000  -0.00001  -0.00001   2.45889
    R3        2.30754   0.00000   0.00000   0.00000   0.00000   2.30754
    R4        2.88024   0.00000   0.00000   0.00002   0.00002   2.88026
    R5        2.77216   0.00000   0.00000   0.00002   0.00002   2.77218
    R6        2.05745   0.00000   0.00000   0.00000   0.00000   2.05745
    R7        2.04897   0.00000   0.00000  -0.00001  -0.00001   2.04897
    R8        2.05205   0.00000   0.00000   0.00000  -0.00001   2.05205
    R9        2.05164   0.00000   0.00001  -0.00001   0.00000   2.05164
   R10        1.90618   0.00000  -0.00001   0.00000   0.00000   1.90617
   R11        1.91309   0.00000   0.00000   0.00000   0.00000   1.91309
   R12        3.90799   0.00000  -0.00001   0.00008   0.00006   3.90805
   R13        4.57140   0.00000  -0.00008   0.00092   0.00083   4.57223
   R14        1.81390   0.00000   0.00000   0.00000   0.00000   1.81390
   R15        3.89263   0.00000  -0.00001  -0.00003  -0.00004   3.89259
   R16        4.34291   0.00000  -0.00001   0.00007   0.00006   4.34297
   R17        3.87850   0.00001   0.00004   0.00004   0.00007   3.87858
   R18        4.52305   0.00000   0.00016  -0.00022  -0.00006   4.52299
   R19        4.58053   0.00000  -0.00013   0.00062   0.00049   4.58102
   R20        2.86127   0.00000   0.00000   0.00001   0.00001   2.86128
   R21        2.48363   0.00000   0.00000   0.00000   0.00000   2.48363
   R22        2.28655   0.00000   0.00000   0.00000   0.00000   2.28655
   R23        2.87685   0.00000   0.00000   0.00000  -0.00001   2.87684
   R24        2.78300   0.00000  -0.00001   0.00000  -0.00001   2.78299
   R25        2.05521   0.00000   0.00001   0.00000   0.00001   2.05522
   R26        2.05323   0.00000   0.00000   0.00001   0.00001   2.05324
   R27        2.05011   0.00000   0.00000   0.00000   0.00000   2.05011
   R28        2.04701   0.00000   0.00000   0.00000   0.00000   2.04701
   R29        1.91137   0.00001   0.00001   0.00001   0.00002   1.91139
   R30        1.90884   0.00000   0.00000   0.00000   0.00000   1.90884
   R31        1.81888   0.00000   0.00000   0.00000   0.00000   1.81887
   R32        1.80964   0.00000   0.00000   0.00001   0.00001   1.80964
   R33        1.81383   0.00000   0.00000  -0.00001  -0.00001   1.81382
   R34        1.80835   0.00000   0.00000   0.00000   0.00000   1.80835
   R35        1.80807   0.00000   0.00000   0.00000   0.00000   1.80807
    A1        2.10254   0.00000   0.00000  -0.00001  -0.00001   2.10253
    A2        2.11162   0.00000   0.00001   0.00001   0.00001   2.11163
    A3        2.06855   0.00000   0.00000   0.00000   0.00000   2.06855
    A4        1.99688   0.00000  -0.00003   0.00001  -0.00003   1.99685
    A5        1.86260   0.00000   0.00000   0.00004   0.00005   1.86265
    A6        1.83073   0.00000   0.00003   0.00000   0.00003   1.83076
    A7        1.98064   0.00000  -0.00007   0.00001  -0.00006   1.98058
    A8        1.91033   0.00000   0.00003  -0.00002   0.00000   1.91033
    A9        1.87297   0.00000   0.00006  -0.00004   0.00002   1.87299
   A10        1.89847   0.00000  -0.00001  -0.00002  -0.00003   1.89844
   A11        1.95572   0.00000   0.00004   0.00000   0.00003   1.95575
   A12        1.94599   0.00000  -0.00003   0.00003  -0.00001   1.94598
   A13        1.86346   0.00000   0.00001   0.00000   0.00001   1.86346
   A14        1.89697   0.00000   0.00000  -0.00001   0.00000   1.89696
   A15        1.90061   0.00000   0.00000   0.00000   0.00000   1.90061
   A16        1.90324   0.00000   0.00001  -0.00006  -0.00005   1.90320
   A17        1.92401   0.00000  -0.00005   0.00005   0.00000   1.92401
   A18        1.94183   0.00000   0.00005   0.00001   0.00006   1.94188
   A19        1.86366   0.00000  -0.00001  -0.00002  -0.00003   1.86363
   A20        2.00265   0.00000   0.00000  -0.00006  -0.00006   2.00259
   A21        1.82492   0.00000  -0.00002   0.00010   0.00008   1.82500
   A22        1.92646   0.00000   0.00007  -0.00027  -0.00020   1.92625
   A23        1.98792  -0.00001   0.00001  -0.00002  -0.00001   1.98791
   A24        2.01140   0.00000   0.00002   0.00003   0.00005   2.01146
   A25        1.36837   0.00000   0.00000   0.00002   0.00002   1.36839
   A26        1.69082   0.00000   0.00003   0.00006   0.00009   1.69091
   A27        1.42653   0.00000  -0.00003   0.00019   0.00016   1.42669
   A28        1.62437  -0.00001  -0.00005  -0.00007  -0.00012   1.62425
   A29        1.56196   0.00000   0.00006   0.00000   0.00006   1.56202
   A30        1.60481   0.00000   0.00002  -0.00002   0.00000   1.60481
   A31        1.67244   0.00000   0.00001  -0.00009  -0.00008   1.67236
   A32        1.73387   0.00000  -0.00012  -0.00001  -0.00012   1.73375
   A33        1.77864  -0.00003  -0.00010   0.00015   0.00005   1.77868
   A34        1.97583   0.00000   0.00001   0.00001   0.00002   1.97585
   A35        2.15941   0.00000  -0.00001  -0.00001  -0.00002   2.15939
   A36        2.14715   0.00000   0.00000   0.00000   0.00000   2.14715
   A37        1.98279   0.00000   0.00002   0.00001   0.00003   1.98282
   A38        1.90052   0.00000  -0.00002  -0.00003  -0.00005   1.90048
   A39        1.82537   0.00000  -0.00001   0.00000  -0.00001   1.82536
   A40        1.97202   0.00000   0.00000   0.00000   0.00001   1.97202
   A41        1.90928   0.00000   0.00000   0.00002   0.00001   1.90929
   A42        1.86454   0.00000   0.00000   0.00000   0.00000   1.86455
   A43        1.94065   0.00000   0.00000   0.00001   0.00001   1.94066
   A44        1.90862   0.00000   0.00000   0.00000   0.00000   1.90862
   A45        1.92981   0.00000   0.00000   0.00000   0.00000   1.92980
   A46        1.89623   0.00000   0.00000   0.00000   0.00000   1.89623
   A47        1.89456   0.00000   0.00000   0.00000   0.00000   1.89456
   A48        1.89305   0.00000   0.00000   0.00000  -0.00001   1.89304
   A49        1.98396   0.00000  -0.00002  -0.00007  -0.00009   1.98387
   A50        1.93831   0.00001   0.00001   0.00011   0.00012   1.93843
   A51        1.88750   0.00000   0.00002  -0.00001   0.00002   1.88752
   A52        1.91099   0.00000  -0.00001  -0.00004  -0.00005   1.91094
   A53        1.89264   0.00000  -0.00001   0.00001   0.00000   1.89264
   A54        1.84448   0.00000   0.00001   0.00000   0.00001   1.84449
   A55        1.91739   0.00000   0.00000   0.00000   0.00000   1.91740
   A56        1.79419   0.00000   0.00001  -0.00003  -0.00002   1.79417
   A57        1.10253   0.00000  -0.00002  -0.00004  -0.00006   1.10247
   A58        2.36665   0.00000   0.00036   0.00076   0.00112   2.36777
   A59        1.98493   0.00000  -0.00041  -0.00049  -0.00090   1.98403
   A60        1.97243   0.00000   0.00004  -0.00013  -0.00009   1.97234
   A61        2.09380   0.00000   0.00012  -0.00019  -0.00007   2.09374
   A62        1.84592   0.00000   0.00001  -0.00002  -0.00001   1.84591
   A63        2.99274  -0.00001  -0.00005  -0.00005  -0.00010   2.99264
   A64        3.05919   0.00001   0.00003   0.00008   0.00011   3.05930
   A65        2.67776  -0.00001   0.00017  -0.00070  -0.00053   2.67724
   A66        3.09745   0.00000  -0.00003   0.00010   0.00007   3.09752
   A67        2.97262   0.00000   0.00006   0.00004   0.00010   2.97272
   A68        3.14116   0.00000   0.00010  -0.00003   0.00007   3.14123
    D1       -0.70640   0.00000  -0.00019  -0.00011  -0.00030  -0.70670
    D2       -2.91228   0.00000  -0.00008  -0.00017  -0.00024  -2.91252
    D3        1.38704   0.00000  -0.00016  -0.00014  -0.00030   1.38675
    D4        2.46902   0.00000  -0.00023  -0.00007  -0.00029   2.46873
    D5        0.26314   0.00000  -0.00011  -0.00012  -0.00023   0.26290
    D6       -1.72073   0.00000  -0.00019  -0.00010  -0.00029  -1.72101
    D7        0.03945   0.00000  -0.00004   0.00014   0.00010   0.03955
    D8       -3.13514   0.00000  -0.00001   0.00010   0.00009  -3.13505
    D9        0.09110   0.00000   0.00001  -0.00001  -0.00001   0.09109
   D10       -3.01732   0.00000  -0.00003   0.00003   0.00000  -3.01732
   D11       -3.09436   0.00000   0.00012   0.00016   0.00029  -3.09407
   D12        1.13272   0.00000   0.00010   0.00017   0.00028   1.13300
   D13       -1.00272   0.00000   0.00010   0.00016   0.00026  -1.00247
   D14       -0.95116   0.00000   0.00004   0.00024   0.00028  -0.95089
   D15       -3.00728   0.00000   0.00002   0.00025   0.00027  -3.00700
   D16        1.14047   0.00000   0.00002   0.00023   0.00025   1.14072
   D17        1.14042   0.00000   0.00009   0.00018   0.00027   1.14069
   D18       -0.91569   0.00000   0.00007   0.00019   0.00026  -0.91543
   D19       -3.05114   0.00000   0.00006   0.00018   0.00024  -3.05090
   D20       -2.70052   0.00000   0.00010   0.00033   0.00043  -2.70009
   D21        1.54197   0.00000   0.00013   0.00036   0.00049   1.54246
   D22       -0.47436   0.00000   0.00015   0.00021   0.00036  -0.47400
   D23        1.36710   0.00000   0.00019   0.00028   0.00047   1.36757
   D24       -0.67360   0.00000   0.00022   0.00031   0.00053  -0.67307
   D25       -2.68993   0.00000   0.00024   0.00016   0.00040  -2.68953
   D26       -0.74561   0.00000   0.00016   0.00033   0.00049  -0.74512
   D27       -2.78631   0.00000   0.00019   0.00036   0.00055  -2.78576
   D28        1.48055   0.00000   0.00021   0.00020   0.00042   1.48097
   D29       -2.02351   0.00000  -0.00001   0.00025   0.00024  -2.02327
   D30        2.19453   0.00000   0.00001   0.00030   0.00031   2.19484
   D31        0.06514   0.00000   0.00002   0.00034   0.00035   0.06549
   D32        0.42278   0.00000  -0.00012  -0.00018  -0.00030   0.42247
   D33       -2.54985   0.00000  -0.00018  -0.00022  -0.00040  -2.55025
   D34        2.01427   0.00000  -0.00006  -0.00022  -0.00028   2.01399
   D35        2.59386   0.00000  -0.00006  -0.00031  -0.00037   2.59350
   D36       -0.37876   0.00000  -0.00012  -0.00034  -0.00046  -0.37922
   D37       -2.09783   0.00000   0.00000  -0.00035  -0.00034  -2.09817
   D38       -1.65385   0.00000  -0.00008  -0.00030  -0.00038  -1.65423
   D39        1.65671   0.00000  -0.00014  -0.00034  -0.00048   1.65623
   D40       -0.06236   0.00000  -0.00001  -0.00034  -0.00035  -0.06271
   D41        0.58685   0.00000   0.00009  -0.00029  -0.00020   0.58665
   D42        2.76575   0.00000   0.00015  -0.00047  -0.00032   2.76543
   D43       -1.45112   0.00000   0.00014  -0.00041  -0.00026  -1.45138
   D44       -0.06104   0.00000  -0.00002  -0.00032  -0.00033  -0.06137
   D45        1.61962   0.00000  -0.00011  -0.00086  -0.00097   1.61865
   D46       -2.03150   0.00000  -0.00030  -0.00027  -0.00057  -2.03207
   D47       -0.28957   0.00000   0.00007   0.00011   0.00018  -0.28939
   D48        2.89617   0.00000   0.00010   0.00000   0.00011   2.89627
   D49       -1.71490   0.00000   0.00011  -0.00008   0.00003  -1.71488
   D50        1.65510   0.00000   0.00008   0.00031   0.00039   1.65550
   D51       -0.44769   0.00000   0.00009   0.00031   0.00040  -0.44729
   D52       -2.50278   0.00000   0.00007   0.00025   0.00032  -2.50245
   D53        0.17573   0.00000   0.00022  -0.00010   0.00011   0.17585
   D54       -3.12997   0.00000   0.00028  -0.00008   0.00020  -3.12978
   D55       -1.39163   0.00000   0.00016  -0.00009   0.00007  -1.39156
   D56        1.97546   0.00000   0.00000   0.00019   0.00020   1.97566
   D57       -0.18873   0.00000   0.00003   0.00021   0.00024  -0.18849
   D58       -2.20508   0.00000   0.00000   0.00016   0.00015  -2.20493
   D59       -1.18468   0.00000  -0.00003   0.00030   0.00027  -1.18441
   D60        2.93431   0.00000   0.00000   0.00031   0.00031   2.93463
   D61        0.91797   0.00000  -0.00003   0.00026   0.00022   0.91819
   D62       -2.86418   0.00000  -0.00003   0.00039   0.00036  -2.86382
   D63        1.25481   0.00000   0.00000   0.00041   0.00040   1.25522
   D64       -0.76153   0.00000  -0.00004   0.00035   0.00031  -0.76122
   D65        0.02829   0.00000   0.00001   0.00015   0.00016   0.02845
   D66       -2.25676   0.00000  -0.00038  -0.00074  -0.00112  -2.25788
   D67        1.83004   0.00000  -0.00055  -0.00040  -0.00095   1.82910
   D68        1.39581   0.00000   0.00000   0.00017   0.00017   1.39598
   D69       -0.88924   0.00000  -0.00039  -0.00072  -0.00111  -0.89035
   D70       -3.08562   0.00000  -0.00056  -0.00037  -0.00093  -3.08656
   D71        3.01956  -0.00001  -0.00004   0.00010   0.00005   3.01961
   D72        0.73451   0.00000  -0.00043  -0.00080  -0.00123   0.73328
   D73       -1.46188   0.00000  -0.00060  -0.00045  -0.00105  -1.46292
   D74       -1.64138   0.00000  -0.00003   0.00006   0.00003  -1.64136
   D75        2.35675   0.00000  -0.00042  -0.00083  -0.00125   2.35550
   D76        0.16037   0.00000  -0.00059  -0.00048  -0.00108   0.15929
   D77       -0.14946   0.00000  -0.00023   0.00020  -0.00003  -0.14949
   D78       -0.70505   0.00000   0.00019   0.00012   0.00031  -0.70474
   D79       -2.91939   0.00000   0.00018   0.00014   0.00032  -2.91906
   D80        1.37573   0.00000   0.00019   0.00015   0.00034   1.37607
   D81        2.47831   0.00000   0.00021   0.00014   0.00035   2.47866
   D82        0.26398   0.00000   0.00020   0.00016   0.00036   0.26434
   D83       -1.72409   0.00000   0.00021   0.00017   0.00038  -1.72371
   D84       -3.08236   0.00000   0.00000   0.00003   0.00002  -3.08233
   D85        0.01780   0.00000  -0.00002   0.00001  -0.00001   0.01779
   D86       -1.07482   0.00000  -0.00001   0.00002   0.00001  -1.07480
   D87        3.11439   0.00000   0.00000   0.00001   0.00001   3.11440
   D88        1.03108   0.00000   0.00000   0.00002   0.00002   1.03110
   D89        1.10155   0.00000  -0.00001  -0.00002  -0.00003   1.10153
   D90       -0.99243   0.00000  -0.00001  -0.00002  -0.00003  -0.99246
   D91       -3.07574   0.00000   0.00000  -0.00001  -0.00002  -3.07575
   D92       -3.10701   0.00000  -0.00001   0.00000  -0.00001  -3.10702
   D93        1.08220   0.00000  -0.00001   0.00000  -0.00001   1.08219
   D94       -1.00111   0.00000   0.00000   0.00000   0.00000  -1.00111
   D95       -0.62192   0.00000  -0.00009  -0.00032  -0.00040  -0.62232
   D96        1.55700   0.00000  -0.00010  -0.00025  -0.00035   1.55665
   D97       -2.72167   0.00000  -0.00010  -0.00027  -0.00037  -2.72204
   D98       -2.84240   0.00000  -0.00010  -0.00031  -0.00041  -2.84281
   D99       -0.66348   0.00000  -0.00012  -0.00024  -0.00036  -0.66384
   D100       1.34104   0.00000  -0.00011  -0.00026  -0.00037   1.34066
   D101       1.34040   0.00000  -0.00010  -0.00033  -0.00043   1.33997
   D102      -2.76386   0.00000  -0.00012  -0.00027  -0.00038  -2.76424
   D103      -0.75935   0.00000  -0.00011  -0.00029  -0.00040  -0.75974
         Item               Value     Threshold  Converged?
 Maximum Force            0.000025     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.002207     0.001800     NO 
 RMS     Displacement     0.000499     0.001200     YES
 Predicted change in Energy=-1.608441D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu May 27 04:55:44 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.170062    0.652643   -0.998831
      2          6           0       -2.183319   -0.860406   -1.049746
      3          6           0       -3.575148   -1.480006   -1.005110
      4          1           0       -3.476355   -2.559737   -0.997706
      5          1           0       -4.163230   -1.225221   -1.881703
      6          1           0       -4.118405   -1.174292   -0.116229
      7          7           0       -1.301231   -1.326666    0.025679
      8          1           0       -1.704144   -1.112852   -1.994232
      9          1           0       -0.950699   -2.242675   -0.209987
     10          1           0       -1.822505   -1.426139    0.887803
     11          8           0       -3.050582    1.342848   -1.663206
     12          1           0       -3.692957    0.805256   -2.131932
     13          8           0       -1.316081    1.252901   -0.365205
     14         29           0        0.157947    0.073353    0.458797
     15         17           0        1.520179    1.870569    0.901587
     16          6           0        2.231403   -1.012324   -1.411505
     17          6           0        2.769365   -1.254150   -0.016984
     18          6           0        3.645890   -2.494086    0.091805
     19          1           0        3.088101   -3.392508   -0.157691
     20          1           0        4.014613   -2.585730    1.107967
     21          1           0        4.495501   -2.419353   -0.575999
     22          7           0        1.644575   -1.259706    0.933623
     23          1           0        3.364152   -0.370879    0.204100
     24          1           0        1.277874   -2.198659    1.017014
     25          1           0        1.998978   -1.022680    1.849344
     26          8           0        3.113586   -1.252108   -2.355743
     27          1           0        2.740129   -1.033078   -3.215379
     28          8           0        1.118146   -0.596601   -1.639347
     29          8           0       -0.777575    4.131316    0.147890
     30          8           0       -1.000426    0.125188    2.552633
     31          1           0       -1.271309    3.371385   -0.161578
     32          1           0       -1.226725    1.011699    2.833017
     33          1           0       -0.619679   -0.300899    3.320051
     34          1           0        0.041385    3.740023    0.460094
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513963   0.000000
     3  C    2.553918   1.524168   0.000000
     4  H    3.467821   2.135972   1.084266   0.000000
     5  H    2.877247   2.178369   1.085896   1.741890   0.000000
     6  H    2.812955   2.171299   1.085679   1.763147   1.766778
     7  N    2.392102   1.466975   2.501348   2.701656   3.440848
     8  H    2.079633   1.088756   2.147980   2.495450   2.464222
     9  H    3.239134   2.033522   2.846334   2.664577   3.761676
    10  H    2.828695   2.050448   2.580267   2.752346   3.631739
    11  O    1.301189   2.445978   2.945635   3.981751   2.807259
    12  H    1.904316   2.494908   2.550692   3.557607   2.099193
    13  O    1.221097   2.384694   3.603005   4.427533   4.067815
    14  Cu   2.807114   2.937539   4.300227   4.718338   5.082992
    15  Cl   4.325832   4.998182   6.389383   6.942642   7.044982
    16  C    4.723908   4.432123   5.839513   5.928256   6.415429
    17  C    5.384962   5.074515   6.424970   6.455647   7.179058
    18  C    6.701991   6.160496   7.373938   7.205395   8.153962
    19  H    6.687230   5.915672   6.983887   6.670174   7.762162
    20  H    7.292179   6.785781   7.955640   7.781333   8.812845
    21  H    7.351576   6.874691   8.136454   7.984236   8.837671
    22  N    4.684327   4.329661   5.572498   5.625303   6.454289
    23  H    5.755186   5.708432   7.130655   7.282031   7.857605
    24  H    4.907323   4.247620   5.306343   5.176115   6.241455
    25  H    5.319747   5.091430   6.279167   6.359835   7.206562
    26  O    5.778081   5.469576   6.827541   6.854304   7.292289
    27  H    5.644884   5.381461   6.705801   6.774470   7.033632
    28  O    3.575358   3.364059   4.817642   5.037365   5.324174
    29  O    3.918566   5.322380   6.375167   7.305203   6.653901
    30  O    3.776130   3.917622   4.675829   5.093520   5.611619
    31  H    2.983339   4.419124   5.436471   6.382754   5.696563
    32  H    3.962558   4.415393   5.143433   5.700037   5.987943
    33  H    4.686755   4.674735   5.369555   5.648538   6.361555
    34  H    4.068277   5.328496   6.517273   7.361158   6.914944
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.824859   0.000000
     8  H    3.059301   2.070771   0.000000
     9  H    3.344338   1.008704   2.242255   0.000000
    10  H    2.518464   1.012363   2.901427   1.622319   0.000000
    11  O    3.141557   3.610937   2.820095   4.401969   3.960190
    12  H    2.857040   3.862736   2.766492   4.528105   4.194820
    13  O    3.715680   2.609057   2.898467   3.518046   3.000625
    14  Cu   4.491599   2.068053   3.300276   2.653366   2.520856
    15  Cl   6.488510   4.353146   5.261448   4.925405   4.694892
    16  C    6.482595   3.826723   3.979724   3.617068   4.678913
    17  C    6.888947   4.071465   4.893031   3.853998   4.683320
    18  C    7.878414   5.083428   5.906117   4.613341   5.628273
    19  H    7.540288   4.854644   5.615633   4.199614   5.392005
    20  H    8.344867   5.569092   6.670622   5.148691   5.955256
    21  H    8.715557   5.929425   6.492606   5.461343   6.560974
    22  N    5.858449   3.083281   4.450598   3.001586   3.471375
    23  H    7.532380   4.765623   5.574120   4.721549   5.336894
    24  H    5.608333   2.897395   4.374816   2.544407   3.197786
    25  H    6.427195   3.782795   5.338007   3.798661   3.961196
    26  O    7.571207   5.016706   4.833282   4.701479   5.908965
    27  H    7.527561   5.188761   4.609678   4.910980   6.148840
    28  O    5.484076   3.026333   2.890983   3.005453   3.965104
    29  O    6.275379   5.484406   5.740080   6.386376   5.703039
    30  O    4.305028   2.929822   4.764655   3.638861   2.419522
    31  H    5.363879   4.701876   4.863574   5.623415   4.941787
    32  H    4.673160   3.654401   5.295656   4.463968   3.175196
    33  H    4.981157   3.517044   5.484245   4.042430   2.937480
    34  H    6.464248   5.259531   5.711478   6.101304   5.508743
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959872   0.000000
    13  O    2.168270   2.995205   0.000000
    14  Cu   4.050824   4.698620   2.059872   0.000000
    15  Cl   5.267686   6.124861   3.167120   2.298200   0.000000
    16  C    5.788744   6.238642   4.337122   2.995988   3.763949
    17  C    6.582266   7.104630   4.805978   2.967850   3.488282
    18  C    7.914851   8.348014   6.234575   4.346512   4.921850
    19  H    7.897696   8.215936   6.404663   4.580180   5.592891
    20  H    8.545766   9.022327   6.732134   4.729272   5.111105
    21  H    8.501738   8.936995   6.877817   5.108694   5.425793
    22  N    5.963331   6.492376   4.094586   2.052454   3.132910
    23  H    6.897283   7.526163   4.986516   3.246838   2.985098
    24  H    6.201725   6.606704   4.533475   2.593816   4.078070
    25  H    6.590280   7.182621   4.590437   2.554271   3.081945
    26  O    6.723866   7.114202   5.464362   4.291186   4.785421
    27  H    6.448768   6.777753   5.459124   4.625086   5.183518
    28  O    4.597861   5.035331   3.312032   2.402713   3.564394
    29  O    4.027677   4.975913   2.972966   4.175994   3.310394
    30  O    4.843464   5.445858   3.144067   2.393463   3.482206
    31  H    3.087987   4.041249   2.128719   3.647555   3.342929
    32  H    4.863346   5.547579   3.208549   2.904261   3.466059
    33  H    5.783083   6.355529   4.059604   2.988569   3.891431
    34  H    4.451417   5.410801   2.951204   3.668523   2.424171
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514124   0.000000
    18  C    2.540932   1.522358   0.000000
    19  H    2.823342   2.166556   1.086525   0.000000
    20  H    3.464562   2.142257   1.084869   1.763861   0.000000
    21  H    2.793554   2.156326   1.083230   1.761472   1.759169
    22  N    2.430059   1.472697   2.497521   2.797066   2.721363
    23  H    2.074790   1.087575   2.144760   3.055706   2.479041
    24  H    2.866063   2.045921   2.559450   2.466197   2.765472
    25  H    3.269139   2.032304   2.822463   3.290967   2.656229
    26  O    1.314279   2.363955   2.795773   3.068126   3.819383
    27  H    1.874352   3.206159   3.727253   3.877816   4.767218
    28  O    1.209990   2.406440   3.603724   3.727348   4.460257
    29  O    6.159764   6.450675   7.966564   8.464323   8.306956
    30  O    5.239565   4.766217   5.874054   6.036232   5.881050
    31  H    5.748757   6.143576   7.658120   8.047032   8.064734
    32  H    5.837062   5.406044   6.599026   6.852671   6.587027
    33  H    5.569777   4.850785   5.781584   5.949821   5.620537
    34  H    5.557325   5.710625   7.210562   7.780562   7.498095
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428048   0.000000
    23  H    2.466729   2.068613   0.000000
    24  H    3.597154   1.011463   2.890357   0.000000
    25  H    3.750415   1.010113   2.235033   1.611115   0.000000
    26  O    2.537644   3.602495   2.718850   3.954907   4.356345
    27  H    3.459685   4.297187   3.538468   4.627086   5.118675
    28  O    3.982419   2.708691   2.914411   3.106181   3.623310
    29  O    8.440415   5.962156   6.117746   6.711843   6.096545
    30  O    6.816761   3.396345   4.981087   3.598477   3.287649
    31  H    8.182939   5.581116   5.968732   6.238013   5.834929
    32  H    7.492488   4.124482   5.467987   4.458395   3.938461
    33  H    6.769942   3.426544   5.058157   3.536408   3.088901
    34  H    7.671411   5.271787   5.292053   6.091553   5.333435
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962507   0.000000
    28  O    2.219165   2.303306   0.000000
    29  O    7.098631   7.096252   5.398257   0.000000
    30  O    6.550892   6.971606   4.752055   4.677768   0.000000
    31  H    6.739313   6.694522   4.861914   0.957621   4.240061
    32  H    7.133467   7.516658   5.299726   4.140489   0.956938
    33  H    6.859789   7.384866   5.263374   5.452711   0.956791
    34  H    6.502978   6.601122   4.936940   0.959832   4.304780
                   31         32         33         34
    31  H    0.000000
    32  H    3.812834   0.000000
    33  H    5.102160   1.525982   0.000000
    34  H    1.498511   3.831791   4.994538   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.05D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.371473   -0.651325   -0.635499
      2          6           0       -1.801286   -1.930997   -0.061555
      3          6           0       -2.846071   -2.895967    0.486480
      4          1           0       -2.338704   -3.752891    0.915308
      5          1           0       -3.498772   -3.276363   -0.293553
      6          1           0       -3.453048   -2.429832    1.256544
      7          7           0       -0.793117   -1.537055    0.928607
      8          1           0       -1.274720   -2.399629   -0.891316
      9          1           0       -0.119881   -2.281732    1.027058
     10          1           0       -1.224020   -1.410817    1.835947
     11          8           0       -3.458914   -0.675626   -1.349623
     12          1           0       -3.850794   -1.548003   -1.431737
     13          8           0       -1.806263    0.418403   -0.470283
     14         29           0        0.019538    0.310301    0.477259
     15         17           0        0.589801    2.457877   -0.109630
     16          6           0        2.325609   -0.721159   -1.133352
     17          6           0        2.934111   -0.115521    0.113844
     18          6           0        4.222175   -0.795960    0.555960
     19          1           0        4.050379   -1.840327    0.801562
     20          1           0        4.611509   -0.292534    1.434552
     21          1           0        4.968196   -0.744456   -0.227740
     22          7           0        1.911380   -0.076679    1.172781
     23          1           0        3.145498    0.916155   -0.157781
     24          1           0        1.936035   -0.940986    1.697589
     25          1           0        2.159469    0.649046    1.830126
     26          8           0        3.219136   -1.042514   -2.042014
     27          1           0        2.778470   -1.372135   -2.831687
     28          8           0        1.135147   -0.856464   -1.302377
     29          8           0       -2.411740    3.212987   -1.284055
     30          8           0       -1.040760    0.896283    2.541492
     31          1           0       -2.578623    2.278172   -1.160329
     32          1           0       -1.587397    1.678668    2.472269
     33          1           0       -0.514824    1.015765    3.331786
     34          1           0       -1.501079    3.306411   -0.995529
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4672254      0.2933144      0.2461603
 Leave Link  202 at Thu May 27 04:55:44 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1962.3365031739 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2575
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     168
 GePol: Fraction of low-weight points (<1% of avg)   =       6.52%
 GePol: Cavity surface area                          =    341.954 Ang**2
 GePol: Cavity volume                                =    361.458 Ang**3
 Leave Link  301 at Thu May 27 04:55:44 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.04D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  4.90D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   444   444   444   444   444 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Thu May 27 04:55:45 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu May 27 04:55:45 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-12983.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000003   -0.000005    0.000034 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Leave Link  401 at Thu May 27 04:55:46 2021, MaxMem=  4294967296 cpu:        14.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19891875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2575.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.72D-15 for   1696    791.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.33D-15 for    302.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.26D-09 for   1950   1869.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.20D-14 for    302.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.66D-15 for   1707    777.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    321.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.10D-15 for   2556    904.
 E= -2900.40433810907    
 DIIS: error= 4.02D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40433810907     IErMin= 1 ErrMin= 4.02D-05
 ErrMax= 4.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-06 BMatP= 8.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=6.66D-03              OVMax= 1.63D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.63D-05    CP:  1.00D+00
 E= -2900.40433880098     Delta-E=       -0.000000691904 Rises=F Damp=F
 DIIS: error= 2.71D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40433880098     IErMin= 2 ErrMin= 2.71D-06
 ErrMax= 2.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 8.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-01 0.103D+01
 Coeff:     -0.261D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=7.79D-06 MaxDP=1.40D-03 DE=-6.92D-07 OVMax= 4.02D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.05D-06    CP:  1.00D+00  1.17D+00
 E= -2900.40433882324     Delta-E=       -0.000000022264 Rises=F Damp=F
 DIIS: error= 9.11D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40433882324     IErMin= 3 ErrMin= 9.11D-07
 ErrMax= 9.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-09 BMatP= 4.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.877D-02 0.176D+00 0.832D+00
 Coeff:     -0.877D-02 0.176D+00 0.832D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=4.44D-04 DE=-2.23D-08 OVMax= 1.45D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  1.00D+00  1.18D+00  1.17D+00
 E= -2900.40433882440     Delta-E=       -0.000000001163 Rises=F Damp=F
 DIIS: error= 8.55D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40433882440     IErMin= 4 ErrMin= 8.55D-07
 ErrMax= 8.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 9.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03-0.111D+00 0.489D+00 0.621D+00
 Coeff:      0.216D-03-0.111D+00 0.489D+00 0.621D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=3.13D-04 DE=-1.16D-09 OVMax= 7.42D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.17D-07    CP:  1.00D+00  1.21D+00  1.29D+00  5.70D-01
 E= -2900.40433882575     Delta-E=       -0.000000001346 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40433882575     IErMin= 5 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 7.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.382D-03-0.598D-01 0.210D+00 0.302D+00 0.547D+00
 Coeff:      0.382D-03-0.598D-01 0.210D+00 0.302D+00 0.547D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=5.02D-07 MaxDP=6.02D-05 DE=-1.35D-09 OVMax= 2.26D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  1.00D+00  1.21D+00  1.30D+00  6.90D-01  6.47D-01
 E= -2900.40433882580     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40433882580     IErMin= 6 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 2.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.906D-04-0.130D-04-0.204D-01-0.110D-01 0.173D+00 0.858D+00
 Coeff:      0.906D-04-0.130D-04-0.204D-01-0.110D-01 0.173D+00 0.858D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=3.30D-05 DE=-4.64D-11 OVMax= 3.59D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.62D-08    CP:  1.00D+00  1.21D+00  1.30D+00  6.56D-01  7.46D-01
                    CP:  1.12D+00
 E= -2900.40433882584     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 2.00D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40433882584     IErMin= 7 ErrMin= 2.00D-07
 ErrMax= 2.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 4.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.468D-04 0.136D-01-0.567D-01-0.723D-01-0.538D-01 0.371D+00
 Coeff-Com:  0.798D+00
 Coeff:     -0.468D-04 0.136D-01-0.567D-01-0.723D-01-0.538D-01 0.371D+00
 Coeff:      0.798D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=9.05D-08 MaxDP=1.60D-05 DE=-4.09D-11 OVMax= 3.42D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.38D-08    CP:  1.00D+00  1.21D+00  1.31D+00  6.76D-01  7.60D-01
                    CP:  1.48D+00  1.41D+00
 E= -2900.40433882574     Delta-E=        0.000000000099 Rises=F Damp=F
 DIIS: error= 1.76D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -2900.40433882584     IErMin= 8 ErrMin= 1.76D-07
 ErrMax= 1.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 2.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.810D-04 0.406D-02-0.159D-02-0.119D-01-0.143D+00-0.506D+00
 Coeff-Com:  0.237D+00 0.142D+01
 Coeff:     -0.810D-04 0.406D-02-0.159D-02-0.119D-01-0.143D+00-0.506D+00
 Coeff:      0.237D+00 0.142D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.99D-05 DE= 9.91D-11 OVMax= 6.61D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.91D-08    CP:  1.00D+00  1.21D+00  1.30D+00  6.68D-01  8.44D-01
                    CP:  1.83D+00  2.59D+00  2.39D+00
 E= -2900.40433882580     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 1.40D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 7 EnMin= -2900.40433882584     IErMin= 9 ErrMin= 1.40D-07
 ErrMax= 1.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.418D-04-0.173D-01 0.761D-01 0.944D-01 0.385D-01-0.636D+00
 Coeff-Com: -0.107D+01 0.320D+00 0.219D+01
 Coeff:      0.418D-04-0.173D-01 0.761D-01 0.944D-01 0.385D-01-0.636D+00
 Coeff:     -0.107D+01 0.320D+00 0.219D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.75D-07 MaxDP=4.57D-05 DE=-6.18D-11 OVMax= 1.46D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.71D-07    CP:  1.00D+00  1.21D+00  1.29D+00  6.52D-01  9.60D-01
                    CP:  2.57D+00  3.00D+00  3.00D+00  2.54D+00
 E= -2900.40433882600     Delta-E=       -0.000000000203 Rises=F Damp=F
 DIIS: error= 5.98D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40433882600     IErMin=10 ErrMin= 5.98D-08
 ErrMax= 5.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 1.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-04-0.696D-02 0.243D-01 0.332D-01 0.708D-01-0.139D-01
 Coeff-Com: -0.404D+00-0.480D+00 0.724D+00 0.105D+01
 Coeff:      0.430D-04-0.696D-02 0.243D-01 0.332D-01 0.708D-01-0.139D-01
 Coeff:     -0.404D+00-0.480D+00 0.724D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=2.33D-05 DE=-2.03D-10 OVMax= 6.45D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.03D-08    CP:  1.00D+00  1.21D+00  1.29D+00  6.37D-01  1.02D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
 E= -2900.40433882587     Delta-E=        0.000000000136 Rises=F Damp=F
 DIIS: error= 2.50D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2900.40433882600     IErMin=11 ErrMin= 2.50D-08
 ErrMax= 2.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-13 BMatP= 2.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-05 0.211D-02-0.112D-01-0.136D-01 0.172D-01 0.143D+00
 Coeff-Com:  0.163D+00-0.266D+00-0.290D+00 0.328D+00 0.929D+00
 Coeff:      0.296D-05 0.211D-02-0.112D-01-0.136D-01 0.172D-01 0.143D+00
 Coeff:      0.163D+00-0.266D+00-0.290D+00 0.328D+00 0.929D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=6.10D-08 MaxDP=9.83D-06 DE= 1.36D-10 OVMax= 1.85D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.21D+00  1.29D+00  6.29D-01  1.07D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.56D+00
 E= -2900.40433882592     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=10 EnMin= -2900.40433882600     IErMin=12 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-13 BMatP= 5.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.536D-05 0.205D-02-0.889D-02-0.115D-01-0.166D-02 0.646D-01
 Coeff-Com:  0.141D+00-0.557D-01-0.236D+00-0.158D-01 0.412D+00 0.709D+00
 Coeff:     -0.536D-05 0.205D-02-0.889D-02-0.115D-01-0.166D-02 0.646D-01
 Coeff:      0.141D+00-0.557D-01-0.236D+00-0.158D-01 0.412D+00 0.709D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=3.95D-06 DE=-5.28D-11 OVMax= 4.02D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.71D-09    CP:  1.00D+00  1.21D+00  1.29D+00  6.25D-01  1.08D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.74D+00  1.23D+00
 E= -2900.40433882592     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=10 EnMin= -2900.40433882600     IErMin=13 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-14 BMatP= 1.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05-0.249D-03 0.174D-02 0.188D-02-0.464D-02-0.338D-01
 Coeff-Com: -0.210D-01 0.668D-01 0.480D-01-0.101D+00-0.206D+00 0.139D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.197D-05-0.249D-03 0.174D-02 0.188D-02-0.464D-02-0.338D-01
 Coeff:     -0.210D-01 0.668D-01 0.480D-01-0.101D+00-0.206D+00 0.139D+00
 Coeff:      0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=2.83D-06 DE=-9.09D-13 OVMax= 2.72D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.67D-09    CP:  1.00D+00  1.21D+00  1.29D+00  6.22D-01  1.09D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.85D+00  1.46D+00  1.91D+00
 E= -2900.40433882585     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 9.53D-09 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=10 EnMin= -2900.40433882600     IErMin=14 ErrMin= 9.53D-09
 ErrMax= 9.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-14 BMatP= 8.08D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-05-0.122D-02 0.545D-02 0.696D-02 0.897D-04-0.463D-01
 Coeff-Com: -0.844D-01 0.513D-01 0.144D+00-0.215D-01-0.293D+00-0.346D+00
 Coeff-Com:  0.323D+00 0.126D+01
 Coeff:      0.242D-05-0.122D-02 0.545D-02 0.696D-02 0.897D-04-0.463D-01
 Coeff:     -0.844D-01 0.513D-01 0.144D+00-0.215D-01-0.293D+00-0.346D+00
 Coeff:      0.323D+00 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.72D-08 MaxDP=2.70D-06 DE= 7.09D-11 OVMax= 2.89D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.93D-09    CP:  1.00D+00  1.21D+00  1.28D+00  6.19D-01  1.10D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.94D+00  1.72D+00  2.96D+00  2.09D+00
 E= -2900.40433882586     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 7.37D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=10 EnMin= -2900.40433882600     IErMin=15 ErrMin= 7.37D-09
 ErrMax= 7.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-14 BMatP= 5.55D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-05-0.160D-03 0.757D-04 0.579D-03 0.420D-02 0.185D-01
 Coeff-Com: -0.103D-01-0.421D-01-0.359D-02 0.906D-01 0.106D+00-0.234D+00
 Coeff-Com: -0.975D+00 0.398D+00 0.165D+01
 Coeff:      0.269D-05-0.160D-03 0.757D-04 0.579D-03 0.420D-02 0.185D-01
 Coeff:     -0.103D-01-0.421D-01-0.359D-02 0.906D-01 0.106D+00-0.234D+00
 Coeff:     -0.975D+00 0.398D+00 0.165D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=3.99D-06 DE=-1.00D-11 OVMax= 4.18D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.16D-09    CP:  1.00D+00  1.21D+00  1.28D+00  6.15D-01  1.11D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  2.06D+00  2.11D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2900.40433882595     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 4.02D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2900.40433882600     IErMin=16 ErrMin= 4.02D-09
 ErrMax= 4.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-14 BMatP= 3.54D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.08D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.984D-03-0.466D-02-0.555D-02 0.298D-03 0.479D-01 0.617D-01
 Coeff-Com: -0.486D-01-0.127D+00 0.463D-01 0.281D+00 0.221D+00-0.567D+00
 Coeff-Com: -0.943D+00 0.494D+00 0.154D+01
 Coeff:      0.984D-03-0.466D-02-0.555D-02 0.298D-03 0.479D-01 0.617D-01
 Coeff:     -0.486D-01-0.127D+00 0.463D-01 0.281D+00 0.221D+00-0.567D+00
 Coeff:     -0.943D+00 0.494D+00 0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.92D-08 MaxDP=2.90D-06 DE=-9.19D-11 OVMax= 4.39D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.00D-09    CP:  1.00D+00  1.21D+00  1.28D+00  6.12D-01  1.12D+00
                    CP:  2.76D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  2.13D+00  2.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00
 E= -2900.40433882598     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 9.71D-10 at cycle  17 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2900.40433882600     IErMin=16 ErrMin= 9.71D-10
 ErrMax= 9.71D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-15 BMatP= 1.48D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.69D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.103D-04 0.523D-04-0.558D-03-0.196D-03-0.764D-03 0.615D-02
 Coeff-Com: -0.350D-02-0.841D-02-0.105D-02 0.477D-01 0.110D+00-0.152D+00
 Coeff-Com: -0.227D+00 0.181D+00 0.105D+01
 Coeff:     -0.103D-04 0.523D-04-0.558D-03-0.196D-03-0.764D-03 0.615D-02
 Coeff:     -0.350D-02-0.841D-02-0.105D-02 0.477D-01 0.110D+00-0.152D+00
 Coeff:     -0.227D+00 0.181D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=2.97D-09 MaxDP=5.03D-07 DE=-3.09D-11 OVMax= 8.64D-08

 Error on total polarization charges =  0.01434
 SCF Done:  E(UBHandHLYP) =  -2900.40433883     A.U. after   17 cycles
            NFock= 17  Conv=0.30D-08     -V/T= 2.0034
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.890700834465D+03 PE=-1.079098533386D+04 EE= 3.037543657399D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu May 27 04:59:30 2021, MaxMem=  4294967296 cpu:      3548.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.16324692D+03


 **** Warning!!: The largest beta MO coefficient is  0.16659681D+03

 Leave Link  801 at Thu May 27 04:59:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Thu May 27 04:59:31 2021, MaxMem=  4294967296 cpu:        10.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu May 27 04:59:31 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu May 27 05:06:50 2021, MaxMem=  4294967296 cpu:      6995.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.24D+02 2.13D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.10D+01 3.99D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.55D-01 1.12D-01.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.41D-03 4.22D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.26D-05 5.14D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.84D-07 2.97D-05.
     99 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.69D-09 3.03D-06.
     36 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 2.33D-11 3.30D-07.
      3 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.78D-13 1.68D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.19D-15 2.83D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 4.05D-15 3.33D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   755 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu May 27 05:40:01 2021, MaxMem=  4294967296 cpu:     31818.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu May 27 05:40:13 2021, MaxMem=  4294967296 cpu:       196.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu May 27 05:40:13 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu May 27 05:45:33 2021, MaxMem=  4294967296 cpu:      5119.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.37624547D-01-6.71884486D+00 3.31346016D+00
 Polarizability= 1.88471526D+02 9.14337403D+00 1.77546217D+02
                 6.26414801D+00 5.22099997D-01 1.59055357D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002022   -0.000003525   -0.000009497
      2        6           0.000004551   -0.000002761   -0.000007761
      3        6           0.000005137   -0.000004891   -0.000014870
      4        1           0.000006133   -0.000005793   -0.000013589
      5        1           0.000007989   -0.000006313   -0.000016934
      6        1           0.000000780   -0.000005968   -0.000016796
      7        7           0.000000965   -0.000001904   -0.000004869
      8        1           0.000008408   -0.000002871   -0.000006481
      9        1           0.000003396   -0.000001192   -0.000002855
     10        1          -0.000003223   -0.000001457   -0.000007094
     11        8           0.000003566   -0.000005033   -0.000012879
     12        1           0.000006289   -0.000005608   -0.000015963
     13        8          -0.000002037   -0.000002488   -0.000006233
     14       29          -0.000003103    0.000000645    0.000000777
     15       17          -0.000007667    0.000002314    0.000005763
     16        6           0.000006456    0.000002889    0.000009278
     17        6           0.000000702    0.000003734    0.000011643
     18        6           0.000001597    0.000005055    0.000015827
     19        1           0.000004089    0.000004541    0.000014080
     20        1          -0.000002259    0.000005956    0.000017736
     21        1           0.000004420    0.000006073    0.000019509
     22        7          -0.000003818    0.000002596    0.000006936
     23        1          -0.000001716    0.000004669    0.000014055
     24        1          -0.000002822    0.000003252    0.000006439
     25        1          -0.000007519    0.000003431    0.000008534
     26        8           0.000010162    0.000003555    0.000013497
     27        1           0.000013451    0.000002778    0.000011702
     28        8           0.000006567    0.000000775    0.000004900
     29        8          -0.000007544   -0.000000585   -0.000004692
     30        8          -0.000012075   -0.000000592   -0.000004492
     31        1          -0.000005221   -0.000001588   -0.000006567
     32        1          -0.000014494   -0.000000383   -0.000005689
     33        1          -0.000014844    0.000000374   -0.000002163
     34        1          -0.000008338    0.000000317   -0.000001251
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019509 RMS     0.000007660
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu May 27 05:45:33 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000003227 RMS     0.000000390
 Search for a local minimum.
 Step number  23 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .39024D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.69D-07 DEPred=-1.61D-08 R=-1.05D+01
 Trust test=-1.05D+01 RLast= 4.76D-03 DXMaxT set to 1.26D-01
 ITU= -1  1  1  0 -1  1  0  0 -1  1  0  0  0  0  0 -1  0 -1  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00009   0.00075   0.00100   0.00182   0.00190
     Eigenvalues ---    0.00213   0.00248   0.00271   0.00287   0.00305
     Eigenvalues ---    0.00404   0.00512   0.00748   0.00913   0.01066
     Eigenvalues ---    0.01107   0.01297   0.01467   0.01639   0.01767
     Eigenvalues ---    0.01938   0.01956   0.02329   0.02695   0.02849
     Eigenvalues ---    0.03002   0.03260   0.03389   0.03691   0.03856
     Eigenvalues ---    0.03938   0.04062   0.04246   0.04568   0.04727
     Eigenvalues ---    0.04769   0.04814   0.04913   0.05024   0.05031
     Eigenvalues ---    0.05535   0.05798   0.06000   0.06183   0.06444
     Eigenvalues ---    0.06784   0.07618   0.08729   0.09894   0.10662
     Eigenvalues ---    0.12401   0.13290   0.13366   0.14466   0.15637
     Eigenvalues ---    0.15978   0.15990   0.16263   0.16925   0.17532
     Eigenvalues ---    0.18020   0.19962   0.20643   0.23841   0.24539
     Eigenvalues ---    0.25909   0.29532   0.30076   0.30267   0.30954
     Eigenvalues ---    0.33768   0.34024   0.35564   0.35933   0.35975
     Eigenvalues ---    0.36044   0.36179   0.36304   0.36640   0.37021
     Eigenvalues ---    0.37286   0.42550   0.47326   0.47888   0.48354
     Eigenvalues ---    0.48522   0.51191   0.55238   0.55961   0.56125
     Eigenvalues ---    0.57090   0.57223   0.57769   0.58155   0.80971
     Eigenvalues ---    0.90598
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-7.72185370D-11.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.59D-04 SmlDif=  1.00D-05
 RMS Error=  0.1611724805D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.89555    0.10451   -0.00025    0.00021   -0.00002
 Iteration  1 RMS(Cart)=  0.00005756 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 2.29D-04 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86098   0.00000   0.00000   0.00000   0.00000   2.86098
    R2        2.45889   0.00000   0.00000   0.00000   0.00000   2.45889
    R3        2.30754   0.00000   0.00000   0.00000   0.00000   2.30754
    R4        2.88026   0.00000   0.00000   0.00000   0.00000   2.88026
    R5        2.77218   0.00000   0.00000   0.00000   0.00000   2.77218
    R6        2.05745   0.00000   0.00000   0.00000   0.00000   2.05745
    R7        2.04897   0.00000   0.00000   0.00000   0.00000   2.04897
    R8        2.05205   0.00000   0.00000   0.00000   0.00000   2.05205
    R9        2.05164   0.00000   0.00000   0.00000   0.00000   2.05164
   R10        1.90617   0.00000   0.00000   0.00000   0.00000   1.90617
   R11        1.91309   0.00000   0.00000   0.00000   0.00000   1.91309
   R12        3.90805   0.00000  -0.00001   0.00000  -0.00001   3.90804
   R13        4.57223   0.00000  -0.00008   0.00004  -0.00004   4.57219
   R14        1.81390   0.00000   0.00000   0.00000   0.00000   1.81390
   R15        3.89259   0.00000   0.00000   0.00001   0.00001   3.89261
   R16        4.34297   0.00000  -0.00001   0.00000  -0.00001   4.34296
   R17        3.87858   0.00000  -0.00001   0.00000   0.00000   3.87857
   R18        4.52299   0.00000   0.00000   0.00000   0.00000   4.52299
   R19        4.58102   0.00000  -0.00005   0.00000  -0.00005   4.58097
   R20        2.86128   0.00000   0.00000   0.00000   0.00000   2.86128
   R21        2.48363   0.00000   0.00000   0.00000   0.00000   2.48363
   R22        2.28655   0.00000   0.00000   0.00000   0.00000   2.28655
   R23        2.87684   0.00000   0.00000   0.00000   0.00000   2.87684
   R24        2.78299   0.00000   0.00000   0.00000   0.00000   2.78299
   R25        2.05522   0.00000   0.00000   0.00000   0.00000   2.05522
   R26        2.05324   0.00000   0.00000   0.00000   0.00000   2.05324
   R27        2.05011   0.00000   0.00000   0.00000   0.00000   2.05011
   R28        2.04701   0.00000   0.00000   0.00000   0.00000   2.04701
   R29        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   R30        1.90884   0.00000   0.00000   0.00000   0.00000   1.90884
   R31        1.81887   0.00000   0.00000   0.00000   0.00000   1.81887
   R32        1.80964   0.00000   0.00000   0.00000   0.00000   1.80964
   R33        1.81382   0.00000   0.00000   0.00000   0.00000   1.81382
   R34        1.80835   0.00000   0.00000   0.00000   0.00000   1.80835
   R35        1.80807   0.00000   0.00000   0.00000   0.00000   1.80807
    A1        2.10253   0.00000   0.00000   0.00000   0.00000   2.10253
    A2        2.11163   0.00000   0.00000   0.00000   0.00000   2.11163
    A3        2.06855   0.00000   0.00000   0.00000   0.00000   2.06855
    A4        1.99685   0.00000   0.00000   0.00000   0.00001   1.99686
    A5        1.86265   0.00000   0.00000   0.00000   0.00000   1.86264
    A6        1.83076   0.00000   0.00000   0.00000   0.00000   1.83076
    A7        1.98058   0.00000   0.00001   0.00000   0.00001   1.98059
    A8        1.91033   0.00000   0.00000   0.00000   0.00000   1.91033
    A9        1.87299   0.00000   0.00000   0.00000   0.00000   1.87299
   A10        1.89844   0.00000   0.00000   0.00000   0.00000   1.89844
   A11        1.95575   0.00000   0.00000   0.00000   0.00000   1.95575
   A12        1.94598   0.00000   0.00000   0.00000   0.00000   1.94598
   A13        1.86346   0.00000   0.00000   0.00000   0.00000   1.86346
   A14        1.89696   0.00000   0.00000   0.00000   0.00000   1.89696
   A15        1.90061   0.00000   0.00000   0.00000   0.00000   1.90061
   A16        1.90320   0.00000   0.00000   0.00000   0.00000   1.90320
   A17        1.92401   0.00000   0.00000   0.00000   0.00000   1.92401
   A18        1.94188   0.00000  -0.00001   0.00000  -0.00001   1.94188
   A19        1.86363   0.00000   0.00000   0.00000   0.00000   1.86363
   A20        2.00259   0.00000   0.00000  -0.00001   0.00000   2.00259
   A21        1.82500   0.00000  -0.00001   0.00001   0.00000   1.82500
   A22        1.92625   0.00000   0.00002  -0.00001   0.00001   1.92626
   A23        1.98791   0.00000   0.00000   0.00000   0.00000   1.98791
   A24        2.01146   0.00000  -0.00001   0.00000  -0.00001   2.01145
   A25        1.36839   0.00000   0.00000   0.00000   0.00000   1.36839
   A26        1.69091   0.00000  -0.00001   0.00000  -0.00001   1.69090
   A27        1.42669   0.00000  -0.00002   0.00001  -0.00001   1.42668
   A28        1.62425   0.00000   0.00001   0.00000   0.00001   1.62426
   A29        1.56202   0.00000  -0.00001   0.00000  -0.00001   1.56201
   A30        1.60481   0.00000   0.00000   0.00000   0.00000   1.60481
   A31        1.67236   0.00000   0.00001   0.00000   0.00001   1.67236
   A32        1.73375   0.00000   0.00002   0.00000   0.00001   1.73376
   A33        1.77868   0.00000   0.00000   0.00000   0.00000   1.77868
   A34        1.97585   0.00000   0.00000   0.00000   0.00000   1.97585
   A35        2.15939   0.00000   0.00000   0.00000   0.00000   2.15939
   A36        2.14715   0.00000   0.00000   0.00000   0.00000   2.14715
   A37        1.98282   0.00000   0.00000   0.00000  -0.00001   1.98282
   A38        1.90048   0.00000   0.00001   0.00000   0.00001   1.90048
   A39        1.82536   0.00000   0.00000   0.00000   0.00000   1.82536
   A40        1.97202   0.00000   0.00000   0.00000   0.00000   1.97202
   A41        1.90929   0.00000   0.00000   0.00000   0.00000   1.90929
   A42        1.86455   0.00000   0.00000   0.00000   0.00000   1.86455
   A43        1.94066   0.00000   0.00000   0.00000   0.00000   1.94066
   A44        1.90862   0.00000   0.00000   0.00000   0.00000   1.90862
   A45        1.92980   0.00000   0.00000   0.00000   0.00000   1.92981
   A46        1.89623   0.00000   0.00000   0.00000   0.00000   1.89623
   A47        1.89456   0.00000   0.00000   0.00000   0.00000   1.89456
   A48        1.89304   0.00000   0.00000   0.00000   0.00000   1.89305
   A49        1.98387   0.00000   0.00001   0.00000   0.00001   1.98388
   A50        1.93843   0.00000  -0.00001   0.00000  -0.00001   1.93842
   A51        1.88752   0.00000   0.00000   0.00000   0.00000   1.88751
   A52        1.91094   0.00000   0.00001   0.00000   0.00000   1.91094
   A53        1.89264   0.00000   0.00000   0.00000   0.00000   1.89264
   A54        1.84449   0.00000   0.00000   0.00000   0.00000   1.84449
   A55        1.91740   0.00000   0.00000   0.00000   0.00000   1.91740
   A56        1.79417   0.00000   0.00000   0.00000   0.00000   1.79417
   A57        1.10247   0.00000   0.00001   0.00000   0.00000   1.10248
   A58        2.36777   0.00000  -0.00012   0.00009  -0.00003   2.36774
   A59        1.98403   0.00000   0.00009  -0.00008   0.00002   1.98404
   A60        1.97234   0.00000   0.00001  -0.00001   0.00000   1.97233
   A61        2.09374   0.00000   0.00001   0.00001   0.00002   2.09375
   A62        1.84591   0.00000   0.00000   0.00000   0.00000   1.84591
   A63        2.99264   0.00000   0.00001   0.00000   0.00001   2.99265
   A64        3.05930   0.00000  -0.00001  -0.00001  -0.00002   3.05928
   A65        2.67724   0.00000   0.00005   0.00000   0.00005   2.67729
   A66        3.09752   0.00000  -0.00001   0.00000   0.00000   3.09751
   A67        2.97272   0.00000  -0.00001   0.00000  -0.00001   2.97271
   A68        3.14123   0.00000  -0.00001  -0.00001  -0.00002   3.14121
    D1       -0.70670   0.00000   0.00003   0.00001   0.00005  -0.70665
    D2       -2.91252   0.00000   0.00003   0.00001   0.00004  -2.91249
    D3        1.38675   0.00000   0.00003   0.00001   0.00004   1.38679
    D4        2.46873   0.00000   0.00003   0.00002   0.00005   2.46877
    D5        0.26290   0.00000   0.00002   0.00001   0.00004   0.26294
    D6       -1.72101   0.00000   0.00003   0.00001   0.00005  -1.72097
    D7        0.03955   0.00000  -0.00001   0.00001   0.00000   0.03955
    D8       -3.13505   0.00000  -0.00001   0.00000  -0.00001  -3.13506
    D9        0.09109   0.00000   0.00000  -0.00001  -0.00001   0.09108
   D10       -3.01732   0.00000   0.00000  -0.00001  -0.00001  -3.01733
   D11       -3.09407   0.00000  -0.00003   0.00001  -0.00002  -3.09409
   D12        1.13300   0.00000  -0.00003   0.00001  -0.00002   1.13298
   D13       -1.00247   0.00000  -0.00003   0.00001  -0.00002  -1.00249
   D14       -0.95089   0.00000  -0.00003   0.00001  -0.00002  -0.95090
   D15       -3.00700   0.00000  -0.00003   0.00001  -0.00002  -3.00702
   D16        1.14072   0.00000  -0.00003   0.00001  -0.00002   1.14070
   D17        1.14069   0.00000  -0.00003   0.00001  -0.00002   1.14067
   D18       -0.91543   0.00000  -0.00003   0.00001  -0.00002  -0.91545
   D19       -3.05090   0.00000  -0.00002   0.00001  -0.00002  -3.05092
   D20       -2.70009   0.00000  -0.00004   0.00000  -0.00004  -2.70013
   D21        1.54246   0.00000  -0.00005   0.00000  -0.00005   1.54241
   D22       -0.47400   0.00000  -0.00003  -0.00001  -0.00005  -0.47404
   D23        1.36757   0.00000  -0.00004  -0.00001  -0.00005   1.36751
   D24       -0.67307   0.00000  -0.00005  -0.00001  -0.00006  -0.67313
   D25       -2.68953   0.00000  -0.00004  -0.00002  -0.00006  -2.68958
   D26       -0.74512   0.00000  -0.00005  -0.00001  -0.00005  -0.74517
   D27       -2.78576   0.00000  -0.00005  -0.00001  -0.00006  -2.78582
   D28        1.48097   0.00000  -0.00004  -0.00001  -0.00005   1.48092
   D29       -2.02327   0.00000  -0.00002   0.00000  -0.00002  -2.02329
   D30        2.19484   0.00000  -0.00003   0.00000  -0.00003   2.19481
   D31        0.06549   0.00000  -0.00003   0.00000  -0.00003   0.06546
   D32        0.42247   0.00000   0.00003   0.00001   0.00003   0.42251
   D33       -2.55025   0.00000   0.00004   0.00000   0.00004  -2.55021
   D34        2.01399   0.00000   0.00002   0.00000   0.00003   2.01402
   D35        2.59350   0.00000   0.00003   0.00000   0.00003   2.59353
   D36       -0.37922   0.00000   0.00004   0.00000   0.00004  -0.37918
   D37       -2.09817   0.00000   0.00003   0.00000   0.00003  -2.09814
   D38       -1.65423   0.00000   0.00004   0.00000   0.00004  -1.65420
   D39        1.65623   0.00000   0.00004   0.00000   0.00004   1.65627
   D40       -0.06271   0.00000   0.00003   0.00000   0.00003  -0.06269
   D41        0.58665   0.00000   0.00001  -0.00001   0.00001   0.58666
   D42        2.76543   0.00000   0.00002  -0.00001   0.00001   2.76544
   D43       -1.45138   0.00000   0.00002  -0.00001   0.00001  -1.45138
   D44       -0.06137   0.00000   0.00003   0.00000   0.00003  -0.06135
   D45        1.61865   0.00000   0.00009  -0.00006   0.00003   1.61869
   D46       -2.03207   0.00000   0.00005  -0.00004   0.00002  -2.03205
   D47       -0.28939   0.00000  -0.00001   0.00000  -0.00001  -0.28941
   D48        2.89627   0.00000  -0.00001   0.00000  -0.00001   2.89626
   D49       -1.71488   0.00000   0.00000  -0.00001  -0.00001  -1.71488
   D50        1.65550   0.00000  -0.00004   0.00000  -0.00004   1.65545
   D51       -0.44729   0.00000  -0.00004   0.00000  -0.00004  -0.44733
   D52       -2.50245   0.00000  -0.00003   0.00000  -0.00003  -2.50249
   D53        0.17585   0.00000  -0.00002  -0.00001  -0.00003   0.17582
   D54       -3.12978   0.00000  -0.00002  -0.00001  -0.00003  -3.12981
   D55       -1.39156   0.00000  -0.00001  -0.00001  -0.00002  -1.39158
   D56        1.97566   0.00000  -0.00002   0.00000  -0.00003   1.97563
   D57       -0.18849   0.00000  -0.00003   0.00000  -0.00003  -0.18852
   D58       -2.20493   0.00000  -0.00002   0.00000  -0.00002  -2.20495
   D59       -1.18441   0.00000  -0.00003   0.00000  -0.00003  -1.18444
   D60        2.93463   0.00000  -0.00003   0.00000  -0.00003   2.93459
   D61        0.91819   0.00000  -0.00003   0.00000  -0.00002   0.91817
   D62       -2.86382   0.00000  -0.00004   0.00000  -0.00004  -2.86386
   D63        1.25522   0.00000  -0.00004   0.00000  -0.00004   1.25518
   D64       -0.76122   0.00000  -0.00003   0.00001  -0.00003  -0.76125
   D65        0.02845   0.00000  -0.00001   0.00000  -0.00001   0.02843
   D66       -2.25788   0.00000   0.00012  -0.00010   0.00002  -2.25787
   D67        1.82910   0.00000   0.00010  -0.00010   0.00000   1.82910
   D68        1.39598   0.00000  -0.00001   0.00000  -0.00001   1.39596
   D69       -0.89035   0.00000   0.00012  -0.00011   0.00001  -0.89034
   D70       -3.08656   0.00000   0.00010  -0.00010   0.00000  -3.08655
   D71        3.01961   0.00000   0.00000   0.00000   0.00000   3.01961
   D72        0.73328   0.00000   0.00013  -0.00010   0.00003   0.73331
   D73       -1.46292   0.00000   0.00011  -0.00010   0.00002  -1.46291
   D74       -1.64136   0.00000   0.00000   0.00000   0.00000  -1.64135
   D75        2.35550   0.00000   0.00013  -0.00010   0.00003   2.35553
   D76        0.15929   0.00000   0.00012  -0.00010   0.00002   0.15931
   D77       -0.14949   0.00000   0.00001   0.00002   0.00002  -0.14947
   D78       -0.70474   0.00000  -0.00004  -0.00001  -0.00004  -0.70478
   D79       -2.91906   0.00000  -0.00004  -0.00001  -0.00004  -2.91911
   D80        1.37607   0.00000  -0.00004  -0.00001  -0.00005   1.37603
   D81        2.47866   0.00000  -0.00004  -0.00001  -0.00005   2.47861
   D82        0.26434   0.00000  -0.00004  -0.00001  -0.00005   0.26429
   D83       -1.72371   0.00000  -0.00004  -0.00001  -0.00005  -1.72376
   D84       -3.08233   0.00000   0.00000   0.00000   0.00000  -3.08234
   D85        0.01779   0.00000   0.00000   0.00000   0.00000   0.01779
   D86       -1.07480   0.00000   0.00000   0.00000   0.00000  -1.07481
   D87        3.11440   0.00000   0.00000   0.00000   0.00000   3.11440
   D88        1.03110   0.00000   0.00000   0.00000   0.00000   1.03110
   D89        1.10153   0.00000   0.00000   0.00000   0.00000   1.10152
   D90       -0.99246   0.00000   0.00000   0.00000   0.00000  -0.99246
   D91       -3.07575   0.00000   0.00000   0.00000   0.00000  -3.07575
   D92       -3.10702   0.00000   0.00000   0.00000   0.00000  -3.10702
   D93        1.08219   0.00000   0.00000   0.00000   0.00000   1.08219
   D94       -1.00111   0.00000   0.00000   0.00000   0.00000  -1.00111
   D95       -0.62232   0.00000   0.00004   0.00000   0.00005  -0.62228
   D96        1.55665   0.00000   0.00004   0.00000   0.00004   1.55669
   D97       -2.72204   0.00000   0.00004   0.00000   0.00004  -2.72200
   D98       -2.84281   0.00000   0.00005   0.00000   0.00005  -2.84276
   D99       -0.66384   0.00000   0.00004   0.00001   0.00005  -0.66379
   D100       1.34066   0.00000   0.00004   0.00000   0.00004   1.34071
   D101       1.33997   0.00000   0.00005   0.00000   0.00005   1.34002
   D102      -2.76424   0.00000   0.00004   0.00000   0.00005  -2.76420
   D103      -0.75974   0.00000   0.00005   0.00000   0.00005  -0.75970
         Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000229     0.001800     YES
 RMS     Displacement     0.000058     0.001200     YES
 Predicted change in Energy=-2.665811D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.514          -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3012         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2211         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5242         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.467          -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0888         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0843         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0859         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0857         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0087         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0124         -DE/DX =    0.0                 !
 ! R12   R(7,14)                 2.0681         -DE/DX =    0.0                 !
 ! R13   R(10,30)                2.4195         -DE/DX =    0.0                 !
 ! R14   R(11,12)                0.9599         -DE/DX =    0.0                 !
 ! R15   R(13,14)                2.0599         -DE/DX =    0.0                 !
 ! R16   R(14,15)                2.2982         -DE/DX =    0.0                 !
 ! R17   R(14,22)                2.0525         -DE/DX =    0.0                 !
 ! R18   R(14,30)                2.3935         -DE/DX =    0.0                 !
 ! R19   R(15,34)                2.4242         -DE/DX =    0.0                 !
 ! R20   R(16,17)                1.5141         -DE/DX =    0.0                 !
 ! R21   R(16,26)                1.3143         -DE/DX =    0.0                 !
 ! R22   R(16,28)                1.21           -DE/DX =    0.0                 !
 ! R23   R(17,18)                1.5224         -DE/DX =    0.0                 !
 ! R24   R(17,22)                1.4727         -DE/DX =    0.0                 !
 ! R25   R(17,23)                1.0876         -DE/DX =    0.0                 !
 ! R26   R(18,19)                1.0865         -DE/DX =    0.0                 !
 ! R27   R(18,20)                1.0849         -DE/DX =    0.0                 !
 ! R28   R(18,21)                1.0832         -DE/DX =    0.0                 !
 ! R29   R(22,24)                1.0115         -DE/DX =    0.0                 !
 ! R30   R(22,25)                1.0101         -DE/DX =    0.0                 !
 ! R31   R(26,27)                0.9625         -DE/DX =    0.0                 !
 ! R32   R(29,31)                0.9576         -DE/DX =    0.0                 !
 ! R33   R(29,34)                0.9598         -DE/DX =    0.0                 !
 ! R34   R(30,32)                0.9569         -DE/DX =    0.0                 !
 ! R35   R(30,33)                0.9568         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             120.4659         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             120.9875         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            118.5191         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              114.4112         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              106.7219         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              104.8949         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.479          -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.4537         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.3144         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              108.7726         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              112.0564         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.4965         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              106.7686         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.6878         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.8969         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              109.0451         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             110.2376         -DE/DX =    0.0                 !
 ! A18   A(2,7,14)             111.2617         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.7781         -DE/DX =    0.0                 !
 ! A20   A(9,7,14)             114.7399         -DE/DX =    0.0                 !
 ! A21   A(10,7,14)            104.5649         -DE/DX =    0.0                 !
 ! A22   A(7,10,30)            110.3661         -DE/DX =    0.0                 !
 ! A23   A(1,11,12)            113.8987         -DE/DX =    0.0                 !
 ! A24   A(1,13,14)            115.248          -DE/DX =    0.0                 !
 ! A25   A(7,14,13)             78.4028         -DE/DX =    0.0                 !
 ! A26   A(7,14,22)             96.8819         -DE/DX =    0.0                 !
 ! A27   A(7,14,30)             81.7434         -DE/DX =    0.0                 !
 ! A28   A(13,14,15)            93.0626         -DE/DX =    0.0                 !
 ! A29   A(13,14,30)            89.4969         -DE/DX =    0.0                 !
 ! A30   A(15,14,22)            91.9489         -DE/DX =    0.0                 !
 ! A31   A(15,14,30)            95.8189         -DE/DX =    0.0                 !
 ! A32   A(22,14,30)            99.3365         -DE/DX =    0.0                 !
 ! A33   A(14,15,34)           101.9111         -DE/DX =    0.0                 !
 ! A34   A(17,16,26)           113.208          -DE/DX =    0.0                 !
 ! A35   A(17,16,28)           123.7239         -DE/DX =    0.0                 !
 ! A36   A(26,16,28)           123.0225         -DE/DX =    0.0                 !
 ! A37   A(16,17,18)           113.6075         -DE/DX =    0.0                 !
 ! A38   A(16,17,22)           108.8893         -DE/DX =    0.0                 !
 ! A39   A(16,17,23)           104.5854         -DE/DX =    0.0                 !
 ! A40   A(18,17,22)           112.9887         -DE/DX =    0.0                 !
 ! A41   A(18,17,23)           109.3945         -DE/DX =    0.0                 !
 ! A42   A(22,17,23)           106.8306         -DE/DX =    0.0                 !
 ! A43   A(17,18,19)           111.1915         -DE/DX =    0.0                 !
 ! A44   A(17,18,20)           109.3556         -DE/DX =    0.0                 !
 ! A45   A(17,18,21)           110.5696         -DE/DX =    0.0                 !
 ! A46   A(19,18,20)           108.6458         -DE/DX =    0.0                 !
 ! A47   A(19,18,21)           108.5502         -DE/DX =    0.0                 !
 ! A48   A(20,18,21)           108.4635         -DE/DX =    0.0                 !
 ! A49   A(14,22,17)           113.6673         -DE/DX =    0.0                 !
 ! A50   A(14,22,24)           111.064          -DE/DX =    0.0                 !
 ! A51   A(14,22,25)           108.1467         -DE/DX =    0.0                 !
 ! A52   A(17,22,24)           109.4886         -DE/DX =    0.0                 !
 ! A53   A(17,22,25)           108.4402         -DE/DX =    0.0                 !
 ! A54   A(24,22,25)           105.6815         -DE/DX =    0.0                 !
 ! A55   A(16,26,27)           109.8587         -DE/DX =    0.0                 !
 ! A56   A(31,29,34)           102.7983         -DE/DX =    0.0                 !
 ! A57   A(10,30,14)            63.1671         -DE/DX =    0.0                 !
 ! A58   A(10,30,32)           135.6631         -DE/DX =    0.0                 !
 ! A59   A(10,30,33)           113.6764         -DE/DX =    0.0                 !
 ! A60   A(14,30,32)           113.0065         -DE/DX =    0.0                 !
 ! A61   A(14,30,33)           119.9623         -DE/DX =    0.0                 !
 ! A62   A(32,30,33)           105.7626         -DE/DX =    0.0                 !
 ! A63   L(7,14,15,13,-1)      171.4655         -DE/DX =    0.0                 !
 ! A64   L(13,14,22,7,-1)      175.2848         -DE/DX =    0.0                 !
 ! A65   L(15,34,29,5,-1)      153.3944         -DE/DX =    0.0                 !
 ! A66   L(7,14,15,13,-2)      177.4746         -DE/DX =    0.0                 !
 ! A67   L(13,14,22,7,-2)      170.3243         -DE/DX =    0.0                 !
 ! A68   L(15,34,29,5,-2)      179.9791         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -40.4909         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)          -166.8752         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)            79.4547         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           141.4476         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)            15.0633         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)           -98.6069         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)            2.2661         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)        -179.6252         -DE/DX =    0.0                 !
 ! D9    D(2,1,13,14)            5.2189         -DE/DX =    0.0                 !
 ! D10   D(11,1,13,14)        -172.8795         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)           -177.2771         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)             64.9159         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)            -57.4372         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)            -54.4817         -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)           -172.2887         -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)             65.3582         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,4)             65.3565         -DE/DX =    0.0                 !
 ! D18   D(8,2,3,5)            -52.4505         -DE/DX =    0.0                 !
 ! D19   D(8,2,3,6)           -174.8036         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,9)           -154.7038         -DE/DX =    0.0                 !
 ! D21   D(1,2,7,10)            88.3764         -DE/DX =    0.0                 !
 ! D22   D(1,2,7,14)           -27.158          -DE/DX =    0.0                 !
 ! D23   D(3,2,7,9)             78.3557         -DE/DX =    0.0                 !
 ! D24   D(3,2,7,10)           -38.5641         -DE/DX =    0.0                 !
 ! D25   D(3,2,7,14)          -154.0985         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,9)            -42.6923         -DE/DX =    0.0                 !
 ! D27   D(8,2,7,10)          -159.6121         -DE/DX =    0.0                 !
 ! D28   D(8,2,7,14)            84.8535         -DE/DX =    0.0                 !
 ! D29   D(2,7,10,30)         -115.9246         -DE/DX =    0.0                 !
 ! D30   D(9,7,10,30)          125.7551         -DE/DX =    0.0                 !
 ! D31   D(14,7,10,30)           3.7525         -DE/DX =    0.0                 !
 ! D32   D(2,7,14,13)           24.2059         -DE/DX =    0.0                 !
 ! D33   D(2,7,14,22)         -146.1184         -DE/DX =    0.0                 !
 ! D34   D(2,7,14,30)          115.3933         -DE/DX =    0.0                 !
 ! D35   D(9,7,14,13)          148.5965         -DE/DX =    0.0                 !
 ! D36   D(9,7,14,22)          -21.7279         -DE/DX =    0.0                 !
 ! D37   D(9,7,14,30)         -120.2162         -DE/DX =    0.0                 !
 ! D38   D(10,7,14,13)         -94.7806         -DE/DX =    0.0                 !
 ! D39   D(10,7,14,22)          94.895          -DE/DX =    0.0                 !
 ! D40   D(10,7,14,30)          -3.5933         -DE/DX =    0.0                 !
 ! D41   D(2,7,15,34)           33.6125         -DE/DX =    0.0                 !
 ! D42   D(9,7,15,34)          158.4473         -DE/DX =    0.0                 !
 ! D43   D(10,7,15,34)         -83.1582         -DE/DX =    0.0                 !
 ! D44   D(7,10,30,14)          -3.5165         -DE/DX =    0.0                 !
 ! D45   D(7,10,30,32)          92.7419         -DE/DX =    0.0                 !
 ! D46   D(7,10,30,33)        -116.4291         -DE/DX =    0.0                 !
 ! D47   D(1,13,14,7)          -16.5811         -DE/DX =    0.0                 !
 ! D48   D(1,13,14,15)         165.9443         -DE/DX =    0.0                 !
 ! D49   D(1,13,14,30)         -98.2552         -DE/DX =    0.0                 !
 ! D50   D(1,13,22,17)          94.853          -DE/DX =    0.0                 !
 ! D51   D(1,13,22,24)         -25.6279         -DE/DX =    0.0                 !
 ! D52   D(1,13,22,25)        -143.3801         -DE/DX =    0.0                 !
 ! D53   D(13,14,15,34)         10.0753         -DE/DX =    0.0                 !
 ! D54   D(22,14,15,34)       -179.3229         -DE/DX =    0.0                 !
 ! D55   D(30,14,15,34)        -79.7307         -DE/DX =    0.0                 !
 ! D56   D(7,14,22,17)         113.1969         -DE/DX =    0.0                 !
 ! D57   D(7,14,22,24)         -10.7997         -DE/DX =    0.0                 !
 ! D58   D(7,14,22,25)        -126.333          -DE/DX =    0.0                 !
 ! D59   D(15,14,22,17)        -67.8617         -DE/DX =    0.0                 !
 ! D60   D(15,14,22,24)        168.1417         -DE/DX =    0.0                 !
 ! D61   D(15,14,22,25)         52.6084         -DE/DX =    0.0                 !
 ! D62   D(30,14,22,17)       -164.0848         -DE/DX =    0.0                 !
 ! D63   D(30,14,22,24)         71.9186         -DE/DX =    0.0                 !
 ! D64   D(30,14,22,25)        -43.6147         -DE/DX =    0.0                 !
 ! D65   D(7,14,30,10)           1.6299         -DE/DX =    0.0                 !
 ! D66   D(7,14,30,32)        -129.3672         -DE/DX =    0.0                 !
 ! D67   D(7,14,30,33)         104.7996         -DE/DX =    0.0                 !
 ! D68   D(13,14,30,10)         79.9836         -DE/DX =    0.0                 !
 ! D69   D(13,14,30,32)        -51.0134         -DE/DX =    0.0                 !
 ! D70   D(13,14,30,33)       -176.8467         -DE/DX =    0.0                 !
 ! D71   D(15,14,30,10)        173.0109         -DE/DX =    0.0                 !
 ! D72   D(15,14,30,32)         42.0139         -DE/DX =    0.0                 !
 ! D73   D(15,14,30,33)        -83.8194         -DE/DX =    0.0                 !
 ! D74   D(22,14,30,10)        -94.0429         -DE/DX =    0.0                 !
 ! D75   D(22,14,30,32)        134.9601         -DE/DX =    0.0                 !
 ! D76   D(22,14,30,33)          9.1268         -DE/DX =    0.0                 !
 ! D77   D(14,15,29,31)         -8.565          -DE/DX =    0.0                 !
 ! D78   D(26,16,17,18)        -40.3786         -DE/DX =    0.0                 !
 ! D79   D(26,16,17,22)       -167.2501         -DE/DX =    0.0                 !
 ! D80   D(26,16,17,23)         78.8431         -DE/DX =    0.0                 !
 ! D81   D(28,16,17,18)        142.0169         -DE/DX =    0.0                 !
 ! D82   D(28,16,17,22)         15.1453         -DE/DX =    0.0                 !
 ! D83   D(28,16,17,23)        -98.7614         -DE/DX =    0.0                 !
 ! D84   D(17,16,26,27)       -176.6047         -DE/DX =    0.0                 !
 ! D85   D(28,16,26,27)          1.0191         -DE/DX =    0.0                 !
 ! D86   D(16,17,18,19)        -61.5818         -DE/DX =    0.0                 !
 ! D87   D(16,17,18,20)        178.4419         -DE/DX =    0.0                 !
 ! D88   D(16,17,18,21)         59.0778         -DE/DX =    0.0                 !
 ! D89   D(22,17,18,19)         63.1128         -DE/DX =    0.0                 !
 ! D90   D(22,17,18,20)        -56.8636         -DE/DX =    0.0                 !
 ! D91   D(22,17,18,21)       -176.2276         -DE/DX =    0.0                 !
 ! D92   D(23,17,18,19)       -178.019          -DE/DX =    0.0                 !
 ! D93   D(23,17,18,20)         62.0047         -DE/DX =    0.0                 !
 ! D94   D(23,17,18,21)        -57.3593         -DE/DX =    0.0                 !
 ! D95   D(16,17,22,14)        -35.6565         -DE/DX =    0.0                 !
 ! D96   D(16,17,22,24)         89.1894         -DE/DX =    0.0                 !
 ! D97   D(16,17,22,25)       -155.9612         -DE/DX =    0.0                 !
 ! D98   D(18,17,22,14)       -162.881          -DE/DX =    0.0                 !
 ! D99   D(18,17,22,24)        -38.0351         -DE/DX =    0.0                 !
 ! D100  D(18,17,22,25)         76.8143         -DE/DX =    0.0                 !
 ! D101  D(23,17,22,14)         76.7747         -DE/DX =    0.0                 !
 ! D102  D(23,17,22,24)       -158.3794         -DE/DX =    0.0                 !
 ! D103  D(23,17,22,25)        -43.53           -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   31       2.801 Angstoms.
 Leave Link  103 at Thu May 27 05:45:34 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.170062    0.652643   -0.998831
      2          6           0       -2.183319   -0.860406   -1.049746
      3          6           0       -3.575148   -1.480006   -1.005110
      4          1           0       -3.476355   -2.559737   -0.997706
      5          1           0       -4.163230   -1.225221   -1.881703
      6          1           0       -4.118405   -1.174292   -0.116229
      7          7           0       -1.301231   -1.326666    0.025679
      8          1           0       -1.704144   -1.112852   -1.994232
      9          1           0       -0.950699   -2.242675   -0.209987
     10          1           0       -1.822505   -1.426139    0.887803
     11          8           0       -3.050582    1.342848   -1.663206
     12          1           0       -3.692957    0.805256   -2.131932
     13          8           0       -1.316081    1.252901   -0.365205
     14         29           0        0.157947    0.073353    0.458797
     15         17           0        1.520179    1.870569    0.901587
     16          6           0        2.231403   -1.012324   -1.411505
     17          6           0        2.769365   -1.254150   -0.016984
     18          6           0        3.645890   -2.494086    0.091805
     19          1           0        3.088101   -3.392508   -0.157691
     20          1           0        4.014613   -2.585730    1.107967
     21          1           0        4.495501   -2.419353   -0.575999
     22          7           0        1.644575   -1.259706    0.933623
     23          1           0        3.364152   -0.370879    0.204100
     24          1           0        1.277874   -2.198659    1.017014
     25          1           0        1.998978   -1.022680    1.849344
     26          8           0        3.113586   -1.252108   -2.355743
     27          1           0        2.740129   -1.033078   -3.215379
     28          8           0        1.118146   -0.596601   -1.639347
     29          8           0       -0.777575    4.131316    0.147890
     30          8           0       -1.000426    0.125188    2.552633
     31          1           0       -1.271309    3.371385   -0.161578
     32          1           0       -1.226725    1.011699    2.833017
     33          1           0       -0.619679   -0.300899    3.320051
     34          1           0        0.041385    3.740023    0.460094
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513963   0.000000
     3  C    2.553918   1.524168   0.000000
     4  H    3.467821   2.135972   1.084266   0.000000
     5  H    2.877247   2.178369   1.085896   1.741890   0.000000
     6  H    2.812955   2.171299   1.085679   1.763147   1.766778
     7  N    2.392102   1.466975   2.501348   2.701656   3.440848
     8  H    2.079633   1.088756   2.147980   2.495450   2.464222
     9  H    3.239134   2.033522   2.846334   2.664577   3.761676
    10  H    2.828695   2.050448   2.580267   2.752346   3.631739
    11  O    1.301189   2.445978   2.945635   3.981751   2.807259
    12  H    1.904316   2.494908   2.550692   3.557607   2.099193
    13  O    1.221097   2.384694   3.603005   4.427533   4.067815
    14  Cu   2.807114   2.937539   4.300227   4.718338   5.082992
    15  Cl   4.325832   4.998182   6.389383   6.942642   7.044982
    16  C    4.723908   4.432123   5.839513   5.928256   6.415429
    17  C    5.384962   5.074515   6.424970   6.455647   7.179058
    18  C    6.701991   6.160496   7.373938   7.205395   8.153962
    19  H    6.687230   5.915672   6.983887   6.670174   7.762162
    20  H    7.292179   6.785781   7.955640   7.781333   8.812845
    21  H    7.351576   6.874691   8.136454   7.984236   8.837671
    22  N    4.684327   4.329661   5.572498   5.625303   6.454289
    23  H    5.755186   5.708432   7.130655   7.282031   7.857605
    24  H    4.907323   4.247620   5.306343   5.176115   6.241455
    25  H    5.319747   5.091430   6.279167   6.359835   7.206562
    26  O    5.778081   5.469576   6.827541   6.854304   7.292289
    27  H    5.644884   5.381461   6.705801   6.774470   7.033632
    28  O    3.575358   3.364059   4.817642   5.037365   5.324174
    29  O    3.918566   5.322380   6.375167   7.305203   6.653901
    30  O    3.776130   3.917622   4.675829   5.093520   5.611619
    31  H    2.983339   4.419124   5.436471   6.382754   5.696563
    32  H    3.962558   4.415393   5.143433   5.700037   5.987943
    33  H    4.686755   4.674735   5.369555   5.648538   6.361555
    34  H    4.068277   5.328496   6.517273   7.361158   6.914944
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.824859   0.000000
     8  H    3.059301   2.070771   0.000000
     9  H    3.344338   1.008704   2.242255   0.000000
    10  H    2.518464   1.012363   2.901427   1.622319   0.000000
    11  O    3.141557   3.610937   2.820095   4.401969   3.960190
    12  H    2.857040   3.862736   2.766492   4.528105   4.194820
    13  O    3.715680   2.609057   2.898467   3.518046   3.000625
    14  Cu   4.491599   2.068053   3.300276   2.653366   2.520856
    15  Cl   6.488510   4.353146   5.261448   4.925405   4.694892
    16  C    6.482595   3.826723   3.979724   3.617068   4.678913
    17  C    6.888947   4.071465   4.893031   3.853998   4.683320
    18  C    7.878414   5.083428   5.906117   4.613341   5.628273
    19  H    7.540288   4.854644   5.615633   4.199614   5.392005
    20  H    8.344867   5.569092   6.670622   5.148691   5.955256
    21  H    8.715557   5.929425   6.492606   5.461343   6.560974
    22  N    5.858449   3.083281   4.450598   3.001586   3.471375
    23  H    7.532380   4.765623   5.574120   4.721549   5.336894
    24  H    5.608333   2.897395   4.374816   2.544407   3.197786
    25  H    6.427195   3.782795   5.338007   3.798661   3.961196
    26  O    7.571207   5.016706   4.833282   4.701479   5.908965
    27  H    7.527561   5.188761   4.609678   4.910980   6.148840
    28  O    5.484076   3.026333   2.890983   3.005453   3.965104
    29  O    6.275379   5.484406   5.740080   6.386376   5.703039
    30  O    4.305028   2.929822   4.764655   3.638861   2.419522
    31  H    5.363879   4.701876   4.863574   5.623415   4.941787
    32  H    4.673160   3.654401   5.295656   4.463968   3.175196
    33  H    4.981157   3.517044   5.484245   4.042430   2.937480
    34  H    6.464248   5.259531   5.711478   6.101304   5.508743
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959872   0.000000
    13  O    2.168270   2.995205   0.000000
    14  Cu   4.050824   4.698620   2.059872   0.000000
    15  Cl   5.267686   6.124861   3.167120   2.298200   0.000000
    16  C    5.788744   6.238642   4.337122   2.995988   3.763949
    17  C    6.582266   7.104630   4.805978   2.967850   3.488282
    18  C    7.914851   8.348014   6.234575   4.346512   4.921850
    19  H    7.897696   8.215936   6.404663   4.580180   5.592891
    20  H    8.545766   9.022327   6.732134   4.729272   5.111105
    21  H    8.501738   8.936995   6.877817   5.108694   5.425793
    22  N    5.963331   6.492376   4.094586   2.052454   3.132910
    23  H    6.897283   7.526163   4.986516   3.246838   2.985098
    24  H    6.201725   6.606704   4.533475   2.593816   4.078070
    25  H    6.590280   7.182621   4.590437   2.554271   3.081945
    26  O    6.723866   7.114202   5.464362   4.291186   4.785421
    27  H    6.448768   6.777753   5.459124   4.625086   5.183518
    28  O    4.597861   5.035331   3.312032   2.402713   3.564394
    29  O    4.027677   4.975913   2.972966   4.175994   3.310394
    30  O    4.843464   5.445858   3.144067   2.393463   3.482206
    31  H    3.087987   4.041249   2.128719   3.647555   3.342929
    32  H    4.863346   5.547579   3.208549   2.904261   3.466059
    33  H    5.783083   6.355529   4.059604   2.988569   3.891431
    34  H    4.451417   5.410801   2.951204   3.668523   2.424171
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514124   0.000000
    18  C    2.540932   1.522358   0.000000
    19  H    2.823342   2.166556   1.086525   0.000000
    20  H    3.464562   2.142257   1.084869   1.763861   0.000000
    21  H    2.793554   2.156326   1.083230   1.761472   1.759169
    22  N    2.430059   1.472697   2.497521   2.797066   2.721363
    23  H    2.074790   1.087575   2.144760   3.055706   2.479041
    24  H    2.866063   2.045921   2.559450   2.466197   2.765472
    25  H    3.269139   2.032304   2.822463   3.290967   2.656229
    26  O    1.314279   2.363955   2.795773   3.068126   3.819383
    27  H    1.874352   3.206159   3.727253   3.877816   4.767218
    28  O    1.209990   2.406440   3.603724   3.727348   4.460257
    29  O    6.159764   6.450675   7.966564   8.464323   8.306956
    30  O    5.239565   4.766217   5.874054   6.036232   5.881050
    31  H    5.748757   6.143576   7.658120   8.047032   8.064734
    32  H    5.837062   5.406044   6.599026   6.852671   6.587027
    33  H    5.569777   4.850785   5.781584   5.949821   5.620537
    34  H    5.557325   5.710625   7.210562   7.780562   7.498095
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428048   0.000000
    23  H    2.466729   2.068613   0.000000
    24  H    3.597154   1.011463   2.890357   0.000000
    25  H    3.750415   1.010113   2.235033   1.611115   0.000000
    26  O    2.537644   3.602495   2.718850   3.954907   4.356345
    27  H    3.459685   4.297187   3.538468   4.627086   5.118675
    28  O    3.982419   2.708691   2.914411   3.106181   3.623310
    29  O    8.440415   5.962156   6.117746   6.711843   6.096545
    30  O    6.816761   3.396345   4.981087   3.598477   3.287649
    31  H    8.182939   5.581116   5.968732   6.238013   5.834929
    32  H    7.492488   4.124482   5.467987   4.458395   3.938461
    33  H    6.769942   3.426544   5.058157   3.536408   3.088901
    34  H    7.671411   5.271787   5.292053   6.091553   5.333435
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.962507   0.000000
    28  O    2.219165   2.303306   0.000000
    29  O    7.098631   7.096252   5.398257   0.000000
    30  O    6.550892   6.971606   4.752055   4.677768   0.000000
    31  H    6.739313   6.694522   4.861914   0.957621   4.240061
    32  H    7.133467   7.516658   5.299726   4.140489   0.956938
    33  H    6.859789   7.384866   5.263374   5.452711   0.956791
    34  H    6.502978   6.601122   4.936940   0.959832   4.304780
                   31         32         33         34
    31  H    0.000000
    32  H    3.812834   0.000000
    33  H    5.102160   1.525982   0.000000
    34  H    1.498511   3.831791   4.994538   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.38D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.371473   -0.651325   -0.635499
      2          6           0       -1.801286   -1.930997   -0.061555
      3          6           0       -2.846071   -2.895967    0.486480
      4          1           0       -2.338704   -3.752891    0.915308
      5          1           0       -3.498772   -3.276363   -0.293553
      6          1           0       -3.453048   -2.429832    1.256544
      7          7           0       -0.793117   -1.537055    0.928607
      8          1           0       -1.274720   -2.399629   -0.891316
      9          1           0       -0.119881   -2.281732    1.027058
     10          1           0       -1.224020   -1.410817    1.835947
     11          8           0       -3.458914   -0.675626   -1.349623
     12          1           0       -3.850794   -1.548003   -1.431737
     13          8           0       -1.806263    0.418403   -0.470283
     14         29           0        0.019538    0.310301    0.477259
     15         17           0        0.589801    2.457877   -0.109630
     16          6           0        2.325609   -0.721159   -1.133352
     17          6           0        2.934111   -0.115521    0.113844
     18          6           0        4.222175   -0.795960    0.555960
     19          1           0        4.050379   -1.840327    0.801562
     20          1           0        4.611509   -0.292534    1.434552
     21          1           0        4.968196   -0.744456   -0.227740
     22          7           0        1.911380   -0.076679    1.172781
     23          1           0        3.145498    0.916155   -0.157781
     24          1           0        1.936035   -0.940986    1.697589
     25          1           0        2.159469    0.649046    1.830126
     26          8           0        3.219136   -1.042514   -2.042014
     27          1           0        2.778470   -1.372135   -2.831687
     28          8           0        1.135147   -0.856464   -1.302377
     29          8           0       -2.411740    3.212987   -1.284055
     30          8           0       -1.040760    0.896283    2.541492
     31          1           0       -2.578623    2.278172   -1.160329
     32          1           0       -1.587397    1.678668    2.472269
     33          1           0       -0.514824    1.015765    3.331786
     34          1           0       -1.501079    3.306411   -0.995529
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4672254      0.2933144      0.2461603
 Leave Link  202 at Thu May 27 05:45:34 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41619-102.75086 -39.81603 -34.87909 -34.87758
 Alpha  occ. eigenvalues --  -34.84297 -19.80453 -19.78378 -19.76178 -19.74203
 Alpha  occ. eigenvalues --  -19.73417 -19.69802 -14.87493 -14.87392 -10.79888
 Alpha  occ. eigenvalues --  -10.77563 -10.68664 -10.67267 -10.61549 -10.60252
 Alpha  occ. eigenvalues --   -9.82863  -7.47918  -7.47624  -7.47611  -4.79872
 Alpha  occ. eigenvalues --   -3.24611  -3.24348  -3.17412  -1.32225  -1.30000
 Alpha  occ. eigenvalues --   -1.22978  -1.20141  -1.18657  -1.14360  -1.08806
 Alpha  occ. eigenvalues --   -1.08136  -0.90783  -0.90144  -0.87067  -0.80783
 Alpha  occ. eigenvalues --   -0.79871  -0.77131  -0.72695  -0.67528  -0.65289
 Alpha  occ. eigenvalues --   -0.64972  -0.64520  -0.62974  -0.62123  -0.61358
 Alpha  occ. eigenvalues --   -0.59659  -0.59013  -0.58646  -0.58192  -0.57083
 Alpha  occ. eigenvalues --   -0.56020  -0.55166  -0.54622  -0.54142  -0.53251
 Alpha  occ. eigenvalues --   -0.52752  -0.51449  -0.50999  -0.50595  -0.49947
 Alpha  occ. eigenvalues --   -0.48875  -0.47603  -0.47332  -0.46308  -0.45025
 Alpha  occ. eigenvalues --   -0.44734  -0.44418  -0.42786  -0.42127  -0.41852
 Alpha  occ. eigenvalues --   -0.40042  -0.39051  -0.38678  -0.35100  -0.34517
 Alpha  occ. eigenvalues --   -0.34435
 Alpha virt. eigenvalues --   -0.00982  -0.00014   0.01092   0.01446   0.02155
 Alpha virt. eigenvalues --    0.02291   0.03614   0.03706   0.03929   0.04077
 Alpha virt. eigenvalues --    0.05185   0.05332   0.05958   0.06119   0.06385
 Alpha virt. eigenvalues --    0.06982   0.07657   0.08031   0.08082   0.08819
 Alpha virt. eigenvalues --    0.09367   0.09700   0.10087   0.10594   0.11215
 Alpha virt. eigenvalues --    0.11780   0.12059   0.12584   0.13180   0.13386
 Alpha virt. eigenvalues --    0.13945   0.14553   0.14683   0.14914   0.15169
 Alpha virt. eigenvalues --    0.15621   0.16169   0.16207   0.16802   0.16983
 Alpha virt. eigenvalues --    0.17274   0.17478   0.17595   0.18011   0.18333
 Alpha virt. eigenvalues --    0.18527   0.19022   0.19388   0.19532   0.19957
 Alpha virt. eigenvalues --    0.20264   0.20695   0.21303   0.21522   0.21944
 Alpha virt. eigenvalues --    0.22564   0.23141   0.23989   0.24340   0.24806
 Alpha virt. eigenvalues --    0.25019   0.25250   0.25714   0.25819   0.26273
 Alpha virt. eigenvalues --    0.26669   0.26918   0.27851   0.28081   0.28487
 Alpha virt. eigenvalues --    0.28868   0.28997   0.29677   0.30134   0.30302
 Alpha virt. eigenvalues --    0.30588   0.31119   0.31607   0.31816   0.32348
 Alpha virt. eigenvalues --    0.32557   0.33471   0.33918   0.34071   0.34442
 Alpha virt. eigenvalues --    0.35092   0.35628   0.36286   0.36598   0.37179
 Alpha virt. eigenvalues --    0.38421   0.38849   0.38879   0.39275   0.39702
 Alpha virt. eigenvalues --    0.40081   0.40405   0.41132   0.41519   0.42585
 Alpha virt. eigenvalues --    0.43145   0.43834   0.44535   0.44840   0.45755
 Alpha virt. eigenvalues --    0.46283   0.46975   0.47906   0.48315   0.48892
 Alpha virt. eigenvalues --    0.49973   0.52701   0.53155   0.53411   0.55840
 Alpha virt. eigenvalues --    0.56709   0.57503   0.58017   0.59718   0.60105
 Alpha virt. eigenvalues --    0.61910   0.64973   0.73700   0.74523   0.76031
 Alpha virt. eigenvalues --    0.77872   0.78478   0.79901   0.80134   0.80959
 Alpha virt. eigenvalues --    0.81790   0.83169   0.83888   0.84610   0.85595
 Alpha virt. eigenvalues --    0.87043   0.87938   0.88113   0.89386   0.90655
 Alpha virt. eigenvalues --    0.92348   0.93127   0.94675   0.95840   0.99740
 Alpha virt. eigenvalues --    1.01249   1.02649   1.03480   1.04644   1.05020
 Alpha virt. eigenvalues --    1.05726   1.06255   1.07846   1.08269   1.09539
 Alpha virt. eigenvalues --    1.10000   1.11591   1.12995   1.13480   1.14095
 Alpha virt. eigenvalues --    1.15745   1.16005   1.16653   1.17166   1.17705
 Alpha virt. eigenvalues --    1.19585   1.20804   1.22039   1.23030   1.23583
 Alpha virt. eigenvalues --    1.23719   1.24356   1.25120   1.26020   1.27502
 Alpha virt. eigenvalues --    1.28462   1.29137   1.30561   1.30898   1.31198
 Alpha virt. eigenvalues --    1.33465   1.33519   1.34023   1.35495   1.36511
 Alpha virt. eigenvalues --    1.38095   1.38524   1.38994   1.40265   1.41344
 Alpha virt. eigenvalues --    1.43263   1.44141   1.45655   1.46763   1.47619
 Alpha virt. eigenvalues --    1.47970   1.50921   1.51064   1.51895   1.53366
 Alpha virt. eigenvalues --    1.54902   1.58407   1.59382   1.59876   1.62025
 Alpha virt. eigenvalues --    1.63735   1.64273   1.66065   1.66246   1.67549
 Alpha virt. eigenvalues --    1.67823   1.70551   1.71343   1.72857   1.75150
 Alpha virt. eigenvalues --    1.75802   1.76356   1.77376   1.79154   1.82349
 Alpha virt. eigenvalues --    1.83626   1.84733   1.86989   1.88334   1.90410
 Alpha virt. eigenvalues --    1.92119   1.94046   1.95503   1.96049   1.96985
 Alpha virt. eigenvalues --    1.97304   1.99160   2.00652   2.01466   2.03194
 Alpha virt. eigenvalues --    2.04138   2.05232   2.07213   2.10116   2.13063
 Alpha virt. eigenvalues --    2.13737   2.14219   2.14531   2.15421   2.16486
 Alpha virt. eigenvalues --    2.17339   2.18356   2.20101   2.22385   2.23903
 Alpha virt. eigenvalues --    2.25279   2.26003   2.27690   2.28913   2.31925
 Alpha virt. eigenvalues --    2.33697   2.35980   2.37478   2.39360   2.41147
 Alpha virt. eigenvalues --    2.42057   2.42509   2.43101   2.43994   2.44361
 Alpha virt. eigenvalues --    2.45484   2.46221   2.46548   2.47622   2.49603
 Alpha virt. eigenvalues --    2.51142   2.52191   2.52735   2.54474   2.54920
 Alpha virt. eigenvalues --    2.57428   2.58403   2.59632   2.61368   2.62310
 Alpha virt. eigenvalues --    2.63128   2.63410   2.64683   2.66268   2.67875
 Alpha virt. eigenvalues --    2.68716   2.69376   2.70097   2.71951   2.72783
 Alpha virt. eigenvalues --    2.73486   2.75584   2.76803   2.77151   2.78099
 Alpha virt. eigenvalues --    2.79098   2.80430   2.81061   2.81679   2.81917
 Alpha virt. eigenvalues --    2.82494   2.83703   2.85821   2.86839   2.90082
 Alpha virt. eigenvalues --    2.91365   2.91670   2.94207   2.96747   2.98760
 Alpha virt. eigenvalues --    2.99742   3.01549   3.02639   3.03358   3.04855
 Alpha virt. eigenvalues --    3.05949   3.08999   3.12828   3.14413   3.15677
 Alpha virt. eigenvalues --    3.18275   3.18342   3.22425   3.22887   3.27320
 Alpha virt. eigenvalues --    3.37486   3.38422   3.40719   3.41414   3.51123
 Alpha virt. eigenvalues --    3.51506   3.54177   3.55446   3.58965   3.61266
 Alpha virt. eigenvalues --    3.61830   3.64380   3.64899   3.65950   3.68100
 Alpha virt. eigenvalues --    3.68471   3.71284   3.73265   3.74272   3.86317
 Alpha virt. eigenvalues --    4.05243   4.10444   4.22640   4.34666   4.49090
 Alpha virt. eigenvalues --    4.50789   4.57881   4.59115   4.62633   4.66262
 Alpha virt. eigenvalues --    4.67938   4.71098   4.73640   4.77429   4.92060
 Alpha virt. eigenvalues --    4.92923   4.97498   5.02283  42.21405
  Beta  occ. eigenvalues -- -325.41578-102.75024 -39.78729 -34.84402 -34.84315
  Beta  occ. eigenvalues --  -34.83546 -19.80450 -19.78378 -19.76016 -19.74208
  Beta  occ. eigenvalues --  -19.73423 -19.69802 -14.87286 -14.87167 -10.79891
  Beta  occ. eigenvalues --  -10.77561 -10.68668 -10.67273 -10.61545 -10.60245
  Beta  occ. eigenvalues --   -9.82801  -7.47712  -7.47589  -7.47575  -4.73342
  Beta  occ. eigenvalues --   -3.15428  -3.14470  -3.14373  -1.32130  -1.30002
  Beta  occ. eigenvalues --   -1.22751  -1.20146  -1.18665  -1.14360  -1.08471
  Beta  occ. eigenvalues --   -1.07774  -0.90675  -0.90027  -0.86566  -0.80707
  Beta  occ. eigenvalues --   -0.79852  -0.76948  -0.72658  -0.67360  -0.65145
  Beta  occ. eigenvalues --   -0.64606  -0.63076  -0.62815  -0.61875  -0.59751
  Beta  occ. eigenvalues --   -0.59213  -0.58591  -0.57559  -0.56830  -0.55323
  Beta  occ. eigenvalues --   -0.54471  -0.53751  -0.52937  -0.51524  -0.51321
  Beta  occ. eigenvalues --   -0.50910  -0.50518  -0.49861  -0.49354  -0.48423
  Beta  occ. eigenvalues --   -0.47495  -0.47263  -0.46313  -0.44989  -0.44493
  Beta  occ. eigenvalues --   -0.44312  -0.42783  -0.42479  -0.41492  -0.40840
  Beta  occ. eigenvalues --   -0.39053  -0.38345  -0.37428  -0.34466  -0.34323
  Beta virt. eigenvalues --   -0.03419  -0.00957   0.00005   0.01097   0.01458
  Beta virt. eigenvalues --    0.02165   0.02297   0.03620   0.03721   0.03992
  Beta virt. eigenvalues --    0.04084   0.05191   0.05346   0.05968   0.06127
  Beta virt. eigenvalues --    0.06392   0.07006   0.07663   0.08048   0.08096
  Beta virt. eigenvalues --    0.08836   0.09377   0.09706   0.10111   0.10634
  Beta virt. eigenvalues --    0.11248   0.11793   0.12069   0.12602   0.13196
  Beta virt. eigenvalues --    0.13401   0.13973   0.14577   0.14701   0.14926
  Beta virt. eigenvalues --    0.15260   0.15680   0.16212   0.16286   0.16861
  Beta virt. eigenvalues --    0.16990   0.17279   0.17512   0.17667   0.18055
  Beta virt. eigenvalues --    0.18355   0.18537   0.19070   0.19408   0.19541
  Beta virt. eigenvalues --    0.19987   0.20297   0.20733   0.21314   0.21575
  Beta virt. eigenvalues --    0.21982   0.22590   0.23176   0.24041   0.24393
  Beta virt. eigenvalues --    0.24820   0.25048   0.25315   0.25758   0.25841
  Beta virt. eigenvalues --    0.26313   0.26724   0.26973   0.27929   0.28100
  Beta virt. eigenvalues --    0.28537   0.28898   0.29035   0.29701   0.30182
  Beta virt. eigenvalues --    0.30353   0.30650   0.31128   0.31648   0.31886
  Beta virt. eigenvalues --    0.32365   0.32608   0.33509   0.33935   0.34142
  Beta virt. eigenvalues --    0.34511   0.35127   0.35639   0.36331   0.36668
  Beta virt. eigenvalues --    0.37219   0.38466   0.38885   0.38903   0.39348
  Beta virt. eigenvalues --    0.39764   0.40152   0.40539   0.41181   0.41543
  Beta virt. eigenvalues --    0.42635   0.43254   0.43892   0.44597   0.44901
  Beta virt. eigenvalues --    0.45789   0.46318   0.47073   0.47951   0.48366
  Beta virt. eigenvalues --    0.48937   0.50058   0.52762   0.53194   0.53492
  Beta virt. eigenvalues --    0.55937   0.56872   0.57649   0.58084   0.59833
  Beta virt. eigenvalues --    0.60200   0.62030   0.65596   0.73751   0.74687
  Beta virt. eigenvalues --    0.76192   0.77899   0.78566   0.79950   0.80205
  Beta virt. eigenvalues --    0.81049   0.81857   0.83340   0.83957   0.84691
  Beta virt. eigenvalues --    0.85673   0.87095   0.88049   0.88176   0.89597
  Beta virt. eigenvalues --    0.90766   0.92606   0.93170   0.94760   0.95971
  Beta virt. eigenvalues --    0.99916   1.01532   1.02835   1.03569   1.05096
  Beta virt. eigenvalues --    1.05254   1.05834   1.06362   1.07957   1.08331
  Beta virt. eigenvalues --    1.09622   1.10113   1.11799   1.13087   1.13534
  Beta virt. eigenvalues --    1.14139   1.16027   1.16098   1.16724   1.17260
  Beta virt. eigenvalues --    1.17836   1.19643   1.20866   1.22113   1.23099
  Beta virt. eigenvalues --    1.23649   1.23761   1.24396   1.25143   1.26118
  Beta virt. eigenvalues --    1.27542   1.28510   1.29193   1.30592   1.30929
  Beta virt. eigenvalues --    1.31250   1.33533   1.33652   1.34069   1.35610
  Beta virt. eigenvalues --    1.36559   1.38152   1.38591   1.39078   1.40355
  Beta virt. eigenvalues --    1.41479   1.43377   1.44174   1.45725   1.46862
  Beta virt. eigenvalues --    1.47699   1.48004   1.50952   1.51106   1.51952
  Beta virt. eigenvalues --    1.53441   1.54993   1.58569   1.59458   1.59960
  Beta virt. eigenvalues --    1.62060   1.63780   1.64290   1.66119   1.66316
  Beta virt. eigenvalues --    1.67695   1.67885   1.70622   1.71415   1.72957
  Beta virt. eigenvalues --    1.75302   1.75828   1.76403   1.77478   1.79410
  Beta virt. eigenvalues --    1.82604   1.83687   1.84790   1.87082   1.88427
  Beta virt. eigenvalues --    1.90523   1.92194   1.94105   1.95632   1.96278
  Beta virt. eigenvalues --    1.97111   1.97433   1.99271   2.00742   2.01580
  Beta virt. eigenvalues --    2.03275   2.04238   2.05432   2.07744   2.10217
  Beta virt. eigenvalues --    2.13164   2.13831   2.14315   2.14643   2.15496
  Beta virt. eigenvalues --    2.16629   2.17492   2.18500   2.20284   2.22478
  Beta virt. eigenvalues --    2.24128   2.25488   2.26094   2.27742   2.29015
  Beta virt. eigenvalues --    2.32290   2.33796   2.36167   2.37744   2.39542
  Beta virt. eigenvalues --    2.41288   2.42188   2.42564   2.43216   2.44127
  Beta virt. eigenvalues --    2.44673   2.45580   2.46591   2.46667   2.48086
  Beta virt. eigenvalues --    2.49821   2.51469   2.52614   2.53017   2.54590
  Beta virt. eigenvalues --    2.55371   2.57621   2.58729   2.60051   2.61510
  Beta virt. eigenvalues --    2.62609   2.63325   2.63703   2.64776   2.66584
  Beta virt. eigenvalues --    2.68091   2.68740   2.69543   2.70292   2.72078
  Beta virt. eigenvalues --    2.73086   2.74363   2.76558   2.76857   2.77238
  Beta virt. eigenvalues --    2.78410   2.79693   2.80688   2.81672   2.82148
  Beta virt. eigenvalues --    2.82612   2.82854   2.84060   2.85938   2.87066
  Beta virt. eigenvalues --    2.90224   2.92134   2.92656   2.94945   2.97165
  Beta virt. eigenvalues --    2.99079   2.99991   3.01952   3.02766   3.03755
  Beta virt. eigenvalues --    3.05153   3.06093   3.10210   3.12941   3.14527
  Beta virt. eigenvalues --    3.15815   3.18309   3.18414   3.22494   3.23035
  Beta virt. eigenvalues --    3.27347   3.37619   3.38442   3.40736   3.41422
  Beta virt. eigenvalues --    3.51162   3.51575   3.54207   3.55532   3.58974
  Beta virt. eigenvalues --    3.61280   3.61849   3.64392   3.64919   3.65978
  Beta virt. eigenvalues --    3.68122   3.68492   3.71366   3.73350   3.74282
  Beta virt. eigenvalues --    3.86322   4.05787   4.12260   4.24235   4.34671
  Beta virt. eigenvalues --    4.49154   4.50814   4.57930   4.59138   4.62791
  Beta virt. eigenvalues --    4.66347   4.67985   4.71242   4.73710   4.77456
  Beta virt. eigenvalues --    4.92146   4.92959   4.97535   5.02402  42.23233
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    7.082601  -1.788774  -0.243578  -0.042842   0.038107   0.020822
     2  C   -1.788774   7.923232  -0.006394  -0.046534  -0.088464  -0.072211
     3  C   -0.243578  -0.006394   5.656905   0.465749   0.412940   0.384076
     4  H   -0.042842  -0.046534   0.465749   0.507203  -0.027326  -0.033148
     5  H    0.038107  -0.088464   0.412940  -0.027326   0.557519  -0.032061
     6  H    0.020822  -0.072211   0.384076  -0.033148  -0.032061   0.514389
     7  N    0.599517  -0.613808  -0.143285  -0.030599   0.025889   0.011317
     8  H   -0.106547   0.424044  -0.018642  -0.003157  -0.013534   0.003325
     9  H    0.038482  -0.107086   0.000737  -0.005301   0.000115   0.006990
    10  H    0.055065  -0.114922   0.009667  -0.005196   0.000408   0.000594
    11  O    0.190053   0.072671   0.007763   0.001050   0.001010  -0.001835
    12  H    0.021635  -0.028752  -0.003183   0.004722   0.002063  -0.005779
    13  O    0.363079  -0.194679  -0.012376  -0.000701  -0.000600   0.001074
    14  Cu  -0.896333   0.714351   0.001656   0.021703  -0.016507   0.004923
    15  Cl   0.001709   0.004369  -0.002786   0.000556  -0.000656  -0.000160
    16  C    0.013930  -0.073643  -0.018897  -0.001055   0.000211   0.001231
    17  C    0.023963   0.029846   0.015739   0.000543   0.000618  -0.001650
    18  C   -0.005764   0.004116  -0.002639  -0.000201  -0.000093   0.000223
    19  H    0.000128  -0.000109   0.000081   0.000212  -0.000002  -0.000048
    20  H    0.000305  -0.000191   0.000193  -0.000013   0.000005  -0.000006
    21  H   -0.000128  -0.000170  -0.000070  -0.000031  -0.000004   0.000016
    22  N    0.009494  -0.037849   0.003002  -0.002751   0.000376   0.001659
    23  H    0.005456  -0.005363   0.000127   0.000109   0.000035  -0.000096
    24  H   -0.011047   0.019747  -0.000720   0.000239   0.000065  -0.000448
    25  H   -0.001412  -0.002814  -0.001019   0.000027  -0.000101   0.000237
    26  O   -0.003389  -0.000920  -0.001159   0.000006  -0.000036  -0.000019
    27  H    0.000331  -0.002356  -0.000587  -0.000003   0.000017   0.000000
    28  O   -0.013344   0.015603   0.007361  -0.000073  -0.000348  -0.000043
    29  O   -0.006223  -0.002384  -0.000045   0.000005  -0.000006   0.000113
    30  O   -0.021571   0.042794  -0.001801   0.000563  -0.000220  -0.000066
    31  H    0.011991  -0.014384  -0.000174  -0.000128   0.000032   0.000364
    32  H    0.003169  -0.004865  -0.000867   0.000123  -0.000064  -0.000007
    33  H    0.003783  -0.005089  -0.000283  -0.000085   0.000041  -0.000089
    34  H    0.003326  -0.000376   0.000259   0.000018  -0.000024  -0.000037
               7          8          9         10         11         12
     1  C    0.599517  -0.106547   0.038482   0.055065   0.190053   0.021635
     2  C   -0.613808   0.424044  -0.107086  -0.114922   0.072671  -0.028752
     3  C   -0.143285  -0.018642   0.000737   0.009667   0.007763  -0.003183
     4  H   -0.030599  -0.003157  -0.005301  -0.005196   0.001050   0.004722
     5  H    0.025889  -0.013534   0.000115   0.000408   0.001010   0.002063
     6  H    0.011317   0.003325   0.006990   0.000594  -0.001835  -0.005779
     7  N    7.932459  -0.062430   0.369912   0.345019  -0.002764   0.007325
     8  H   -0.062430   0.496468  -0.006875   0.007808  -0.000590  -0.004804
     9  H    0.369912  -0.006875   0.347398  -0.017661  -0.000612  -0.001777
    10  H    0.345019   0.007808  -0.017661   0.333619  -0.001432   0.001094
    11  O   -0.002764  -0.000590  -0.000612  -0.001432   8.004362   0.202417
    12  H    0.007325  -0.004804  -0.001777   0.001094   0.202417   0.359163
    13  O    0.050239   0.011053   0.001134   0.006128  -0.070293   0.011152
    14  Cu  -1.152197   0.039502  -0.039469  -0.039941  -0.010790  -0.013553
    15  Cl  -0.025826   0.004350  -0.001194   0.001787   0.000924   0.001055
    16  C    0.086784   0.002971   0.011669  -0.005769   0.001840   0.001326
    17  C   -0.001912  -0.013279  -0.008010   0.005762  -0.001428  -0.000764
    18  C   -0.014026   0.000625  -0.002923  -0.000935   0.000033  -0.000077
    19  H   -0.001390   0.000005  -0.001682  -0.000108  -0.000007   0.000009
    20  H    0.000569  -0.000047   0.000334   0.000144  -0.000003  -0.000001
    21  H    0.000556  -0.000017   0.000546  -0.000140   0.000003   0.000000
    22  N    0.257537  -0.001587   0.017878  -0.004232   0.000916  -0.000149
    23  H    0.000685  -0.000269  -0.001442   0.000848  -0.000042   0.000018
    24  H   -0.008498   0.000769  -0.007472   0.001734   0.000100  -0.000025
    25  H   -0.002716   0.000713   0.001767  -0.000941   0.000018   0.000015
    26  O   -0.002721   0.001857  -0.001524   0.000339   0.000000  -0.000025
    27  H    0.000206  -0.000253   0.000011   0.000098   0.000042   0.000035
    28  O   -0.010580   0.004211   0.002261   0.003924   0.000189   0.000307
    29  O    0.001945   0.000055   0.000073  -0.000314  -0.001304  -0.000100
    30  O   -0.027661   0.001231   0.003254  -0.003092  -0.000271   0.000307
    31  H    0.004445  -0.000879   0.000516  -0.000207  -0.001618   0.000341
    32  H    0.004456  -0.000026  -0.000452   0.000578   0.000004   0.000215
    33  H    0.004566  -0.000042   0.000060   0.000127   0.000021  -0.000068
    34  H    0.000221   0.000166  -0.000024   0.000259   0.000649   0.000173
              13         14         15         16         17         18
     1  C    0.363079  -0.896333   0.001709   0.013930   0.023963  -0.005764
     2  C   -0.194679   0.714351   0.004369  -0.073643   0.029846   0.004116
     3  C   -0.012376   0.001656  -0.002786  -0.018897   0.015739  -0.002639
     4  H   -0.000701   0.021703   0.000556  -0.001055   0.000543  -0.000201
     5  H   -0.000600  -0.016507  -0.000656   0.000211   0.000618  -0.000093
     6  H    0.001074   0.004923  -0.000160   0.001231  -0.001650   0.000223
     7  N    0.050239  -1.152197  -0.025826   0.086784  -0.001912  -0.014026
     8  H    0.011053   0.039502   0.004350   0.002971  -0.013279   0.000625
     9  H    0.001134  -0.039469  -0.001194   0.011669  -0.008010  -0.002923
    10  H    0.006128  -0.039941   0.001787  -0.005769   0.005762  -0.000935
    11  O   -0.070293  -0.010790   0.000924   0.001840  -0.001428   0.000033
    12  H    0.011152  -0.013553   0.001055   0.001326  -0.000764  -0.000077
    13  O    8.211614   0.095023   0.008931   0.006832  -0.019575  -0.002538
    14  Cu   0.095023  30.955768  -0.071643  -0.407652   0.321644   0.038737
    15  Cl   0.008931  -0.071643  17.573072   0.068835  -0.173153  -0.000396
    16  C    0.006832  -0.407652   0.068835   6.193852  -1.737033  -0.010272
    17  C   -0.019575   0.321644  -0.173153  -1.737033   8.852631  -0.278549
    18  C   -0.002538   0.038737  -0.000396  -0.010272  -0.278549   5.644749
    19  H   -0.000023   0.010589   0.000301  -0.007466  -0.032165   0.390901
    20  H   -0.000116   0.010200  -0.002824  -0.028203  -0.024394   0.437372
    21  H   -0.000022  -0.015161   0.001645   0.038866  -0.146507   0.466259
    22  N    0.041376  -0.761089   0.060290   0.365867  -0.477626  -0.064751
    23  H    0.000990  -0.003221   0.008780  -0.031926   0.380849  -0.033377
    24  H    0.001726  -0.019514   0.000981   0.042102  -0.117651   0.020534
    25  H    0.001080  -0.003875   0.010391   0.047949  -0.122946  -0.003085
    26  O    0.000232   0.001118   0.005449   0.277977  -0.087847  -0.033937
    27  H    0.000036   0.003059   0.000252   0.003274  -0.009431   0.006914
    28  O    0.001923   0.031391  -0.021814   0.538136  -0.222684  -0.037387
    29  O    0.016293  -0.023968  -0.018352  -0.000960  -0.000242   0.000015
    30  O   -0.007639  -0.038931  -0.044430   0.000427   0.010324  -0.003146
    31  H    0.014523   0.005407  -0.007158  -0.000158   0.000197   0.000108
    32  H   -0.001279  -0.007376   0.007436   0.001373  -0.002787  -0.000150
    33  H    0.001736  -0.015864   0.005603  -0.002480   0.003317  -0.000720
    34  H    0.010203  -0.022832   0.048787   0.001171  -0.001714  -0.000336
              19         20         21         22         23         24
     1  C    0.000128   0.000305  -0.000128   0.009494   0.005456  -0.011047
     2  C   -0.000109  -0.000191  -0.000170  -0.037849  -0.005363   0.019747
     3  C    0.000081   0.000193  -0.000070   0.003002   0.000127  -0.000720
     4  H    0.000212  -0.000013  -0.000031  -0.002751   0.000109   0.000239
     5  H   -0.000002   0.000005  -0.000004   0.000376   0.000035   0.000065
     6  H   -0.000048  -0.000006   0.000016   0.001659  -0.000096  -0.000448
     7  N   -0.001390   0.000569   0.000556   0.257537   0.000685  -0.008498
     8  H    0.000005  -0.000047  -0.000017  -0.001587  -0.000269   0.000769
     9  H   -0.001682   0.000334   0.000546   0.017878  -0.001442  -0.007472
    10  H   -0.000108   0.000144  -0.000140  -0.004232   0.000848   0.001734
    11  O   -0.000007  -0.000003   0.000003   0.000916  -0.000042   0.000100
    12  H    0.000009  -0.000001   0.000000  -0.000149   0.000018  -0.000025
    13  O   -0.000023  -0.000116  -0.000022   0.041376   0.000990   0.001726
    14  Cu   0.010589   0.010200  -0.015161  -0.761089  -0.003221  -0.019514
    15  Cl   0.000301  -0.002824   0.001645   0.060290   0.008780   0.000981
    16  C   -0.007466  -0.028203   0.038866   0.365867  -0.031926   0.042102
    17  C   -0.032165  -0.024394  -0.146507  -0.477626   0.380849  -0.117651
    18  C    0.390901   0.437372   0.466259  -0.064751  -0.033377   0.020534
    19  H    0.527312  -0.034451  -0.031017  -0.006640   0.009904   0.004162
    20  H   -0.034451   0.524759  -0.023000  -0.023405  -0.008876  -0.005874
    21  H   -0.031017  -0.023000   0.511991   0.024546  -0.007653   0.000680
    22  N   -0.006640  -0.023405   0.024546   7.439711  -0.015713   0.346121
    23  H    0.009904  -0.008876  -0.007653  -0.015713   0.483032   0.006165
    24  H    0.004162  -0.005874   0.000680   0.346121   0.006165   0.350721
    25  H    0.004045  -0.001269  -0.000202   0.354982  -0.002509  -0.020278
    26  O   -0.005200   0.001531   0.005359   0.003507  -0.002134   0.002961
    27  H    0.000707  -0.000310  -0.000395   0.003984   0.000710   0.000050
    28  O   -0.000752  -0.000078  -0.000489   0.056748  -0.007817  -0.001272
    29  O   -0.000001  -0.000003   0.000001   0.000599   0.000314  -0.000009
    30  O   -0.000298   0.000202   0.000198   0.047732  -0.000786  -0.006047
    31  H   -0.000003   0.000005  -0.000005  -0.000744  -0.000069  -0.000115
    32  H    0.000069  -0.000084  -0.000027   0.000519   0.000314   0.000443
    33  H    0.000037   0.000003  -0.000022  -0.001217   0.000427  -0.000533
    34  H    0.000013  -0.000020   0.000007   0.002144   0.000149   0.000029
              25         26         27         28         29         30
     1  C   -0.001412  -0.003389   0.000331  -0.013344  -0.006223  -0.021571
     2  C   -0.002814  -0.000920  -0.002356   0.015603  -0.002384   0.042794
     3  C   -0.001019  -0.001159  -0.000587   0.007361  -0.000045  -0.001801
     4  H    0.000027   0.000006  -0.000003  -0.000073   0.000005   0.000563
     5  H   -0.000101  -0.000036   0.000017  -0.000348  -0.000006  -0.000220
     6  H    0.000237  -0.000019   0.000000  -0.000043   0.000113  -0.000066
     7  N   -0.002716  -0.002721   0.000206  -0.010580   0.001945  -0.027661
     8  H    0.000713   0.001857  -0.000253   0.004211   0.000055   0.001231
     9  H    0.001767  -0.001524   0.000011   0.002261   0.000073   0.003254
    10  H   -0.000941   0.000339   0.000098   0.003924  -0.000314  -0.003092
    11  O    0.000018   0.000000   0.000042   0.000189  -0.001304  -0.000271
    12  H    0.000015  -0.000025   0.000035   0.000307  -0.000100   0.000307
    13  O    0.001080   0.000232   0.000036   0.001923   0.016293  -0.007639
    14  Cu  -0.003875   0.001118   0.003059   0.031391  -0.023968  -0.038931
    15  Cl   0.010391   0.005449   0.000252  -0.021814  -0.018352  -0.044430
    16  C    0.047949   0.277977   0.003274   0.538136  -0.000960   0.000427
    17  C   -0.122946  -0.087847  -0.009431  -0.222684  -0.000242   0.010324
    18  C   -0.003085  -0.033937   0.006914  -0.037387   0.000015  -0.003146
    19  H    0.004045  -0.005200   0.000707  -0.000752  -0.000001  -0.000298
    20  H   -0.001269   0.001531  -0.000310  -0.000078  -0.000003   0.000202
    21  H   -0.000202   0.005359  -0.000395  -0.000489   0.000001   0.000198
    22  N    0.354982   0.003507   0.003984   0.056748   0.000599   0.047732
    23  H   -0.002509  -0.002134   0.000710  -0.007817   0.000314  -0.000786
    24  H   -0.020278   0.002961   0.000050  -0.001272  -0.000009  -0.006047
    25  H    0.336097   0.000903   0.000637   0.005169   0.000161  -0.007316
    26  O    0.000903   8.165575   0.232290  -0.121862   0.000001   0.000032
    27  H    0.000637   0.232290   0.316982   0.000777  -0.000032  -0.000152
    28  O    0.005169  -0.121862   0.000777   8.246944   0.000131   0.004122
    29  O    0.000161   0.000001  -0.000032   0.000131   8.254487  -0.001503
    30  O   -0.007316   0.000032  -0.000152   0.004122  -0.001503   8.174075
    31  H   -0.000013  -0.000030   0.000020  -0.000070   0.277856  -0.000422
    32  H    0.001615   0.000022   0.000025   0.000420  -0.000087   0.283770
    33  H   -0.000018   0.000017  -0.000001  -0.000072  -0.000183   0.289443
    34  H    0.000519   0.000096   0.000012   0.000328   0.270970  -0.000481
              31         32         33         34
     1  C    0.011991   0.003169   0.003783   0.003326
     2  C   -0.014384  -0.004865  -0.005089  -0.000376
     3  C   -0.000174  -0.000867  -0.000283   0.000259
     4  H   -0.000128   0.000123  -0.000085   0.000018
     5  H    0.000032  -0.000064   0.000041  -0.000024
     6  H    0.000364  -0.000007  -0.000089  -0.000037
     7  N    0.004445   0.004456   0.004566   0.000221
     8  H   -0.000879  -0.000026  -0.000042   0.000166
     9  H    0.000516  -0.000452   0.000060  -0.000024
    10  H   -0.000207   0.000578   0.000127   0.000259
    11  O   -0.001618   0.000004   0.000021   0.000649
    12  H    0.000341   0.000215  -0.000068   0.000173
    13  O    0.014523  -0.001279   0.001736   0.010203
    14  Cu   0.005407  -0.007376  -0.015864  -0.022832
    15  Cl  -0.007158   0.007436   0.005603   0.048787
    16  C   -0.000158   0.001373  -0.002480   0.001171
    17  C    0.000197  -0.002787   0.003317  -0.001714
    18  C    0.000108  -0.000150  -0.000720  -0.000336
    19  H   -0.000003   0.000069   0.000037   0.000013
    20  H    0.000005  -0.000084   0.000003  -0.000020
    21  H   -0.000005  -0.000027  -0.000022   0.000007
    22  N   -0.000744   0.000519  -0.001217   0.002144
    23  H   -0.000069   0.000314   0.000427   0.000149
    24  H   -0.000115   0.000443  -0.000533   0.000029
    25  H   -0.000013   0.001615  -0.000018   0.000519
    26  O   -0.000030   0.000022   0.000017   0.000096
    27  H    0.000020   0.000025  -0.000001   0.000012
    28  O   -0.000070   0.000420  -0.000072   0.000328
    29  O    0.277856  -0.000087  -0.000183   0.270970
    30  O   -0.000422   0.283770   0.289443  -0.000481
    31  H    0.325432  -0.000071   0.000106  -0.030212
    32  H   -0.000071   0.308407  -0.020793   0.000447
    33  H    0.000106  -0.020793   0.309275   0.000044
    34  H   -0.030212   0.000447   0.000044   0.358432
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.064321   0.078801  -0.019216   0.000811  -0.004303   0.001028
     2  C    0.078801  -0.089552   0.021032  -0.000403   0.004619  -0.001882
     3  C   -0.019216   0.021032  -0.004659   0.000131  -0.001106   0.000762
     4  H    0.000811  -0.000403   0.000131   0.000134   0.000137  -0.000014
     5  H   -0.004303   0.004619  -0.001106   0.000137   0.000371   0.000226
     6  H    0.001028  -0.001882   0.000762  -0.000014   0.000226  -0.000223
     7  N   -0.034602   0.041455  -0.013570  -0.000362  -0.000990   0.000864
     8  H    0.006526  -0.008763   0.002943  -0.000077   0.000717  -0.000155
     9  H   -0.001753   0.001995  -0.000267   0.000127  -0.000156   0.000029
    10  H    0.000415  -0.002025   0.001325   0.000098   0.000020  -0.000007
    11  O   -0.002813  -0.002512   0.001646   0.000070   0.000095   0.000089
    12  H    0.002754  -0.001352  -0.000318  -0.000068   0.000010  -0.000049
    13  O    0.009585  -0.012471   0.003962   0.000079   0.000177  -0.000041
    14  Cu   0.022609  -0.028180   0.007502  -0.000298   0.000833  -0.000529
    15  Cl   0.002906  -0.003590   0.000153  -0.000050   0.000039  -0.000033
    16  C    0.006890  -0.006212   0.000385  -0.000099   0.000140  -0.000049
    17  C   -0.007676   0.006600  -0.000480   0.000192  -0.000193   0.000081
    18  C    0.001310  -0.001246   0.000059  -0.000052   0.000033  -0.000020
    19  H   -0.000131   0.000205  -0.000038   0.000001  -0.000003   0.000001
    20  H   -0.000071   0.000077  -0.000014   0.000000  -0.000001   0.000001
    21  H    0.000095  -0.000106   0.000024   0.000000   0.000001   0.000000
    22  N    0.000579  -0.001093   0.000970   0.000020   0.000018   0.000031
    23  H   -0.000352   0.000369  -0.000056   0.000003  -0.000005   0.000002
    24  H    0.001682  -0.002126   0.000362  -0.000022   0.000042  -0.000040
    25  H    0.000202   0.000004  -0.000042  -0.000015   0.000008  -0.000008
    26  O    0.000140  -0.000022   0.000015  -0.000003   0.000004  -0.000001
    27  H    0.000166  -0.000155  -0.000012  -0.000004   0.000005  -0.000001
    28  O    0.001829  -0.000258   0.000233  -0.000008   0.000035  -0.000008
    29  O    0.000280  -0.000184   0.000018   0.000000   0.000003  -0.000002
    30  O    0.001210  -0.000418   0.000069   0.000014  -0.000007  -0.000007
    31  H   -0.001554   0.001402  -0.000207   0.000007  -0.000038   0.000020
    32  H   -0.000036   0.000114  -0.000031  -0.000003   0.000003   0.000003
    33  H    0.000028   0.000008  -0.000008   0.000000   0.000001  -0.000007
    34  H    0.000569  -0.000454   0.000054  -0.000003   0.000010  -0.000007
               7          8          9         10         11         12
     1  C   -0.034602   0.006526  -0.001753   0.000415  -0.002813   0.002754
     2  C    0.041455  -0.008763   0.001995  -0.002025  -0.002512  -0.001352
     3  C   -0.013570   0.002943  -0.000267   0.001325   0.001646  -0.000318
     4  H   -0.000362  -0.000077   0.000127   0.000098   0.000070  -0.000068
     5  H   -0.000990   0.000717  -0.000156   0.000020   0.000095   0.000010
     6  H    0.000864  -0.000155   0.000029  -0.000007   0.000089  -0.000049
     7  N    0.105432   0.003897  -0.002983  -0.001817  -0.000523   0.000238
     8  H    0.003897  -0.001369   0.000308  -0.000229   0.000258  -0.000285
     9  H   -0.002983   0.000308  -0.002749   0.000325   0.000009   0.000045
    10  H   -0.001817  -0.000229   0.000325  -0.002819   0.000043  -0.000017
    11  O   -0.000523   0.000258   0.000009   0.000043   0.004592  -0.001017
    12  H    0.000238  -0.000285   0.000045  -0.000017  -0.001017   0.000923
    13  O   -0.019257  -0.000581   0.000427  -0.000240  -0.000144  -0.000001
    14  Cu   0.004013  -0.002502   0.000433   0.002375  -0.000252  -0.000092
    15  Cl   0.007764  -0.000311   0.000223   0.000220  -0.000041  -0.000031
    16  C    0.006228  -0.001048   0.001213  -0.000629  -0.000287  -0.000060
    17  C   -0.013071   0.001534  -0.001537   0.001018   0.000225   0.000067
    18  C    0.004310  -0.000366   0.000338  -0.000182  -0.000024  -0.000006
    19  H   -0.000197   0.000034  -0.000049   0.000023   0.000001   0.000000
    20  H   -0.000076   0.000013  -0.000020   0.000010   0.000000   0.000000
    21  H    0.000067  -0.000025   0.000031  -0.000004   0.000000   0.000000
    22  N   -0.025824   0.000096   0.000979  -0.000121  -0.000013  -0.000032
    23  H   -0.000167   0.000045  -0.000055  -0.000003   0.000007   0.000003
    24  H    0.004555  -0.000310   0.000191  -0.000358  -0.000034  -0.000002
    25  H    0.001120  -0.000043   0.000028  -0.000024  -0.000016  -0.000002
    26  O    0.000139  -0.000050   0.000018  -0.000004  -0.000001  -0.000001
    27  H    0.000125  -0.000044   0.000026  -0.000011  -0.000010  -0.000002
    28  O    0.001558  -0.000300  -0.000076  -0.000067  -0.000042   0.000009
    29  O    0.000090  -0.000016   0.000002  -0.000011  -0.000017   0.000001
    30  O    0.000895  -0.000020   0.000001   0.000095   0.000036   0.000016
    31  H   -0.000595   0.000108  -0.000025   0.000012   0.000112   0.000032
    32  H   -0.000106  -0.000001   0.000007  -0.000010  -0.000002  -0.000002
    33  H   -0.000040  -0.000001   0.000001  -0.000005  -0.000002   0.000001
    34  H    0.000309  -0.000042   0.000010  -0.000003  -0.000038  -0.000006
              13         14         15         16         17         18
     1  C    0.009585   0.022609   0.002906   0.006890  -0.007676   0.001310
     2  C   -0.012471  -0.028180  -0.003590  -0.006212   0.006600  -0.001246
     3  C    0.003962   0.007502   0.000153   0.000385  -0.000480   0.000059
     4  H    0.000079  -0.000298  -0.000050  -0.000099   0.000192  -0.000052
     5  H    0.000177   0.000833   0.000039   0.000140  -0.000193   0.000033
     6  H   -0.000041  -0.000529  -0.000033  -0.000049   0.000081  -0.000020
     7  N   -0.019257   0.004013   0.007764   0.006228  -0.013071   0.004310
     8  H   -0.000581  -0.002502  -0.000311  -0.001048   0.001534  -0.000366
     9  H    0.000427   0.000433   0.000223   0.001213  -0.001537   0.000338
    10  H   -0.000240   0.002375   0.000220  -0.000629   0.001018  -0.000182
    11  O   -0.000144  -0.000252  -0.000041  -0.000287   0.000225  -0.000024
    12  H   -0.000001  -0.000092  -0.000031  -0.000060   0.000067  -0.000006
    13  O    0.074488  -0.025884  -0.008012  -0.004383   0.005024  -0.000835
    14  Cu  -0.025884   0.828798   0.000169   0.008598  -0.015783   0.003943
    15  Cl  -0.008012   0.000169   0.086238  -0.001111   0.000643   0.000040
    16  C   -0.004383   0.008598  -0.001111  -0.047243   0.053304  -0.006180
    17  C    0.005024  -0.015783   0.000643   0.053304  -0.047267   0.001938
    18  C   -0.000835   0.003943   0.000040  -0.006180   0.001938   0.004428
    19  H    0.000040  -0.000016  -0.000019   0.001399  -0.001004  -0.000102
    20  H    0.000016  -0.000232   0.000043   0.000785  -0.001269   0.000542
    21  H   -0.000007  -0.000032  -0.000072  -0.002176   0.002070  -0.000118
    22  N    0.002784  -0.017380  -0.013751  -0.019885   0.017317  -0.003464
    23  H    0.000159  -0.001424   0.000698   0.004322  -0.005077   0.000632
    24  H   -0.000789   0.000480   0.000422  -0.003246   0.003277  -0.000575
    25  H   -0.000340   0.002813  -0.000146  -0.001069   0.000943  -0.000083
    26  O   -0.000024   0.000251  -0.000130  -0.000077   0.000465  -0.000365
    27  H   -0.000087   0.000173   0.000009  -0.001173   0.001047   0.000044
    28  O   -0.000053  -0.002448  -0.000380   0.007613  -0.006158  -0.000082
    29  O   -0.000151  -0.000089   0.000540   0.000002   0.000001   0.000001
    30  O    0.001223  -0.004090  -0.001246   0.001516  -0.001788  -0.000041
    31  H    0.000363   0.000150   0.000006   0.000233  -0.000240   0.000022
    32  H   -0.000087   0.000087   0.000010   0.000019  -0.000007  -0.000005
    33  H   -0.000043  -0.000166   0.000039  -0.000003   0.000055  -0.000018
    34  H   -0.000137   0.000095  -0.000620  -0.000149   0.000164  -0.000017
              19         20         21         22         23         24
     1  C   -0.000131  -0.000071   0.000095   0.000579  -0.000352   0.001682
     2  C    0.000205   0.000077  -0.000106  -0.001093   0.000369  -0.002126
     3  C   -0.000038  -0.000014   0.000024   0.000970  -0.000056   0.000362
     4  H    0.000001   0.000000   0.000000   0.000020   0.000003  -0.000022
     5  H   -0.000003  -0.000001   0.000001   0.000018  -0.000005   0.000042
     6  H    0.000001   0.000001   0.000000   0.000031   0.000002  -0.000040
     7  N   -0.000197  -0.000076   0.000067  -0.025824  -0.000167   0.004555
     8  H    0.000034   0.000013  -0.000025   0.000096   0.000045  -0.000310
     9  H   -0.000049  -0.000020   0.000031   0.000979  -0.000055   0.000191
    10  H    0.000023   0.000010  -0.000004  -0.000121  -0.000003  -0.000358
    11  O    0.000001   0.000000   0.000000  -0.000013   0.000007  -0.000034
    12  H    0.000000   0.000000   0.000000  -0.000032   0.000003  -0.000002
    13  O    0.000040   0.000016  -0.000007   0.002784   0.000159  -0.000789
    14  Cu  -0.000016  -0.000232  -0.000032  -0.017380  -0.001424   0.000480
    15  Cl  -0.000019   0.000043  -0.000072  -0.013751   0.000698   0.000422
    16  C    0.001399   0.000785  -0.002176  -0.019885   0.004322  -0.003246
    17  C   -0.001004  -0.001269   0.002070   0.017317  -0.005077   0.003277
    18  C   -0.000102   0.000542  -0.000118  -0.003464   0.000632  -0.000575
    19  H   -0.000217  -0.000007   0.000091   0.000042  -0.000077   0.000219
    20  H   -0.000007  -0.000173   0.000129   0.000191  -0.000115   0.000183
    21  H    0.000091   0.000129   0.000799  -0.000051   0.000270  -0.000224
    22  N    0.000042   0.000191  -0.000051   0.128418   0.001640  -0.004057
    23  H   -0.000077  -0.000115   0.000270   0.001640  -0.000454   0.000195
    24  H    0.000219   0.000183  -0.000224  -0.004057   0.000195  -0.003097
    25  H   -0.000031   0.000080  -0.000055  -0.003853   0.000316   0.000380
    26  O   -0.000028   0.000024  -0.000093  -0.000069   0.000011  -0.000017
    27  H    0.000042   0.000019  -0.000074  -0.000267   0.000087  -0.000052
    28  O   -0.000140  -0.000024   0.000137   0.002591  -0.000279   0.000297
    29  O    0.000000   0.000000   0.000000  -0.000024  -0.000001  -0.000003
    30  O   -0.000019  -0.000009   0.000011   0.003526  -0.000090   0.000124
    31  H   -0.000002  -0.000002   0.000002   0.000129  -0.000022   0.000024
    32  H    0.000000   0.000000   0.000000  -0.000080   0.000002   0.000005
    33  H    0.000000   0.000003   0.000001  -0.000039   0.000002  -0.000025
    34  H    0.000001   0.000002  -0.000003  -0.000108   0.000023  -0.000013
              25         26         27         28         29         30
     1  C    0.000202   0.000140   0.000166   0.001829   0.000280   0.001210
     2  C    0.000004  -0.000022  -0.000155  -0.000258  -0.000184  -0.000418
     3  C   -0.000042   0.000015  -0.000012   0.000233   0.000018   0.000069
     4  H   -0.000015  -0.000003  -0.000004  -0.000008   0.000000   0.000014
     5  H    0.000008   0.000004   0.000005   0.000035   0.000003  -0.000007
     6  H   -0.000008  -0.000001  -0.000001  -0.000008  -0.000002  -0.000007
     7  N    0.001120   0.000139   0.000125   0.001558   0.000090   0.000895
     8  H   -0.000043  -0.000050  -0.000044  -0.000300  -0.000016  -0.000020
     9  H    0.000028   0.000018   0.000026  -0.000076   0.000002   0.000001
    10  H   -0.000024  -0.000004  -0.000011  -0.000067  -0.000011   0.000095
    11  O   -0.000016  -0.000001  -0.000010  -0.000042  -0.000017   0.000036
    12  H   -0.000002  -0.000001  -0.000002   0.000009   0.000001   0.000016
    13  O   -0.000340  -0.000024  -0.000087  -0.000053  -0.000151   0.001223
    14  Cu   0.002813   0.000251   0.000173  -0.002448  -0.000089  -0.004090
    15  Cl  -0.000146  -0.000130   0.000009  -0.000380   0.000540  -0.001246
    16  C   -0.001069  -0.000077  -0.001173   0.007613   0.000002   0.001516
    17  C    0.000943   0.000465   0.001047  -0.006158   0.000001  -0.001788
    18  C   -0.000083  -0.000365   0.000044  -0.000082   0.000001  -0.000041
    19  H   -0.000031  -0.000028   0.000042  -0.000140   0.000000  -0.000019
    20  H    0.000080   0.000024   0.000019  -0.000024   0.000000  -0.000009
    21  H   -0.000055  -0.000093  -0.000074   0.000137   0.000000   0.000011
    22  N   -0.003853  -0.000069  -0.000267   0.002591  -0.000024   0.003526
    23  H    0.000316   0.000011   0.000087  -0.000279  -0.000001  -0.000090
    24  H    0.000380  -0.000017  -0.000052   0.000297  -0.000003   0.000124
    25  H   -0.002854  -0.000040   0.000004  -0.000147   0.000006  -0.000048
    26  O   -0.000040  -0.000053   0.000012  -0.000149   0.000000  -0.000002
    27  H    0.000004   0.000012  -0.000063   0.000136   0.000000   0.000006
    28  O   -0.000147  -0.000149   0.000136  -0.005449  -0.000006  -0.000023
    29  O    0.000006   0.000000   0.000000  -0.000006  -0.000299  -0.000016
    30  O   -0.000048  -0.000002   0.000006  -0.000023  -0.000016  -0.002845
    31  H    0.000006   0.000003   0.000005  -0.000003   0.000064   0.000009
    32  H   -0.000008   0.000000   0.000001  -0.000006  -0.000005   0.000153
    33  H   -0.000022   0.000000   0.000000   0.000002  -0.000001   0.000245
    34  H   -0.000013  -0.000003  -0.000002  -0.000013   0.000174  -0.000032
              31         32         33         34
     1  C   -0.001554  -0.000036   0.000028   0.000569
     2  C    0.001402   0.000114   0.000008  -0.000454
     3  C   -0.000207  -0.000031  -0.000008   0.000054
     4  H    0.000007  -0.000003   0.000000  -0.000003
     5  H   -0.000038   0.000003   0.000001   0.000010
     6  H    0.000020   0.000003  -0.000007  -0.000007
     7  N   -0.000595  -0.000106  -0.000040   0.000309
     8  H    0.000108  -0.000001  -0.000001  -0.000042
     9  H   -0.000025   0.000007   0.000001   0.000010
    10  H    0.000012  -0.000010  -0.000005  -0.000003
    11  O    0.000112  -0.000002  -0.000002  -0.000038
    12  H    0.000032  -0.000002   0.000001  -0.000006
    13  O    0.000363  -0.000087  -0.000043  -0.000137
    14  Cu   0.000150   0.000087  -0.000166   0.000095
    15  Cl   0.000006   0.000010   0.000039  -0.000620
    16  C    0.000233   0.000019  -0.000003  -0.000149
    17  C   -0.000240  -0.000007   0.000055   0.000164
    18  C    0.000022  -0.000005  -0.000018  -0.000017
    19  H   -0.000002   0.000000   0.000000   0.000001
    20  H   -0.000002   0.000000   0.000003   0.000002
    21  H    0.000002   0.000000   0.000001  -0.000003
    22  N    0.000129  -0.000080  -0.000039  -0.000108
    23  H   -0.000022   0.000002   0.000002   0.000023
    24  H    0.000024   0.000005  -0.000025  -0.000013
    25  H    0.000006  -0.000008  -0.000022  -0.000013
    26  O    0.000003   0.000000   0.000000  -0.000003
    27  H    0.000005   0.000001   0.000000  -0.000002
    28  O   -0.000003  -0.000006   0.000002  -0.000013
    29  O    0.000064  -0.000005  -0.000001   0.000174
    30  O    0.000009   0.000153   0.000245  -0.000032
    31  H   -0.000210   0.000002  -0.000002   0.000094
    32  H    0.000002  -0.000146  -0.000033   0.000002
    33  H   -0.000002  -0.000033  -0.000135   0.000002
    34  H    0.000094   0.000002   0.000002  -0.000253
 Mulliken charges and spin densities:
               1          2
     1  C    0.654010   0.003590
     2  C   -0.038633  -0.006321
     3  C   -0.507749   0.001622
     4  H    0.196317   0.000345
     5  H    0.140595   0.000744
     6  H    0.196351   0.000056
     7  N   -0.603233   0.068880
     8  H    0.233824  -0.000060
     9  H    0.400367  -0.002901
    10  H    0.419888  -0.002607
    11  O   -0.391077  -0.000599
    12  H    0.445682   0.000759
    13  O   -0.546537   0.024758
    14  Cu   0.304846   0.783925
    15  Cl  -0.445110   0.070618
    16  C    0.618891  -0.002431
    17  C   -0.164085  -0.005584
    18  C   -0.515284   0.003857
    19  H    0.172889   0.000021
    20  H    0.177544   0.000108
    21  H    0.174389   0.000688
    22  N   -0.641236   0.069221
    23  H    0.222381   0.000606
    24  H    0.400175  -0.002551
    25  H    0.404185  -0.002947
    26  O   -0.438470  -0.000055
    27  H    0.443053  -0.000050
    28  O   -0.481262  -0.001675
    29  O   -0.767303   0.000358
    30  O   -0.692643  -0.001553
    31  H    0.415118  -0.000092
    32  H    0.425532  -0.000163
    33  H    0.428956  -0.000160
    34  H    0.357631  -0.000407
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.654010   0.003590
     2  C    0.195190  -0.006381
     3  C    0.025513   0.002767
     7  N    0.217021   0.063373
    11  O    0.054606   0.000161
    13  O   -0.546537   0.024758
    14  Cu   0.304846   0.783925
    15  Cl  -0.445110   0.070618
    16  C    0.618891  -0.002431
    17  C    0.058296  -0.004978
    18  C    0.009538   0.004673
    22  N    0.163125   0.063723
    26  O    0.004582  -0.000105
    28  O   -0.481262  -0.001675
    29  O    0.005447  -0.000141
    30  O    0.161845  -0.001876
 APT charges:
               1
     1  C    1.609068
     2  C    0.270185
     3  C    0.013808
     4  H    0.028460
     5  H   -0.003614
     6  H    0.012851
     7  N   -0.687057
     8  H    0.044158
     9  H    0.242922
    10  H    0.260139
    11  O   -0.977948
    12  H    0.462283
    13  O   -1.226325
    14  Cu   1.866464
    15  Cl  -0.927200
    16  C    1.535216
    17  C    0.285871
    18  C    0.039304
    19  H   -0.004319
    20  H    0.005698
    21  H    0.020660
    22  N   -0.687841
    23  H    0.043328
    24  H    0.222092
    25  H    0.249117
    26  O   -0.957479
    27  H    0.412828
    28  O   -1.138461
    29  O   -0.827779
    30  O   -0.803908
    31  H    0.430077
    32  H    0.374388
    33  H    0.367554
    34  H    0.445458
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.609068
     2  C    0.314343
     3  C    0.051505
     7  N   -0.183995
    11  O   -0.515665
    13  O   -1.226325
    14  Cu   1.866464
    15  Cl  -0.927200
    16  C    1.535216
    17  C    0.329199
    18  C    0.061342
    22  N   -0.216632
    26  O   -0.544651
    28  O   -1.138461
    29  O    0.047756
    30  O   -0.061965
 Electronic spatial extent (au):  <R**2>=           4998.9706
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.6207    Y=            -17.0776    Z=              8.4220  Tot=             19.1102
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -73.6553   YY=           -110.9367   ZZ=            -82.8669
   XY=             22.0544   XZ=             -1.9753   YZ=             16.4997
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             15.4977   YY=            -21.7838   ZZ=              6.2861
   XY=             22.0544   XZ=             -1.9753   YZ=             16.4997
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -6.2014  YYY=           -133.8866  ZZZ=             56.0185  XYY=             -2.1560
  XXY=           -101.5521  XXZ=             18.0908  XZZ=             21.4593  YZZ=            -17.0833
  YYZ=             40.9880  XYZ=            -30.8456
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3006.2957 YYYY=          -1986.6381 ZZZZ=           -646.7886 XXXY=            272.2292
 XXXZ=             62.9034 YYYX=            204.5440 YYYZ=            124.6460 ZZZX=            -92.6110
 ZZZY=            166.7923 XXYY=           -872.1821 XXZZ=           -633.4151 YYZZ=           -422.7340
 XXYZ=            142.3145 YYXZ=            -80.4680 ZZXY=              0.2951
 N-N= 1.962336503174D+03 E-N=-1.079098533382D+04  KE= 2.890700834465D+03
  Exact polarizability: 188.472   9.143 177.546   6.264   0.522 159.055
 Approx polarizability: 161.148   6.601 155.448   4.693   1.231 143.301
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00190      -2.13956      -0.76345      -0.71368
     2  C(13)             -0.00210      -2.36248      -0.84299      -0.78804
     3  C(13)              0.00134       1.51021       0.53888       0.50375
     4  H(1)               0.00018       0.80131       0.28593       0.26729
     5  H(1)               0.00046       2.07660       0.74098       0.69268
     6  H(1)              -0.00003      -0.14141      -0.05046      -0.04717
     7  N(14)              0.06858      22.15869       7.90677       7.39134
     8  H(1)              -0.00003      -0.15059      -0.05374      -0.05023
     9  H(1)              -0.00134      -5.99510      -2.13920      -1.99975
    10  H(1)              -0.00127      -5.66190      -2.02031      -1.88861
    11  O(17)              0.00433      -2.62566      -0.93690      -0.87583
    12  H(1)               0.00039       1.74361       0.62216       0.58161
    13  O(17)              0.06211     -37.65292     -13.43550     -12.55966
    14  Cu(63)            -0.01950     -23.12497      -8.25156      -7.71366
    15  Cl(35)             0.04612      20.22332       7.21618       6.74577
    16  C(13)              0.00123       1.37779       0.49163       0.45958
    17  C(13)             -0.00199      -2.24002      -0.79929      -0.74719
    18  C(13)              0.00231       2.59972       0.92764       0.86717
    19  H(1)              -0.00002      -0.09126      -0.03256      -0.03044
    20  H(1)               0.00001       0.05623       0.02007       0.01876
    21  H(1)               0.00042       1.89504       0.67620       0.63212
    22  N(14)              0.07824      25.28056       9.02073       8.43269
    23  H(1)               0.00004       0.19291       0.06884       0.06435
    24  H(1)              -0.00114      -5.08087      -1.81298      -1.69479
    25  H(1)              -0.00141      -6.31074      -2.25183      -2.10504
    26  O(17)              0.00007      -0.04405      -0.01572      -0.01469
    27  H(1)               0.00000       0.00576       0.00206       0.00192
    28  O(17)             -0.00301       1.82510       0.65124       0.60879
    29  O(17)             -0.00014       0.08770       0.03129       0.02925
    30  O(17)             -0.00304       1.84205       0.65729       0.61444
    31  H(1)               0.00000      -0.01333      -0.00476      -0.00445
    32  H(1)              -0.00004      -0.16404      -0.05853      -0.05472
    33  H(1)              -0.00001      -0.06523      -0.02328      -0.02176
    34  H(1)               0.00001       0.02742       0.00978       0.00914
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.003978      0.004986     -0.008964
     2   Atom        0.002637      0.002235     -0.004872
     3   Atom        0.002635      0.000639     -0.003274
     4   Atom       -0.000503      0.002195     -0.001693
     5   Atom        0.000475      0.000416     -0.000891
     6   Atom        0.001682     -0.000101     -0.001581
     7   Atom       -0.026550      0.088795     -0.062245
     8   Atom       -0.002683      0.003368     -0.000685
     9   Atom       -0.004755      0.016873     -0.012118
    10   Atom       -0.004938      0.000169      0.004769
    11   Atom        0.002663     -0.000109     -0.002555
    12   Atom        0.001370     -0.000630     -0.000740
    13   Atom        0.089041     -0.085030     -0.004011
    14   Atom        1.379255      1.463283     -2.842538
    15   Atom       -0.184422      0.337971     -0.153549
    16   Atom        0.002532     -0.003449      0.000917
    17   Atom        0.010290     -0.005825     -0.004465
    18   Atom        0.005456     -0.002093     -0.003363
    19   Atom        0.001917     -0.000104     -0.001812
    20   Atom        0.003047     -0.001713     -0.001334
    21   Atom        0.002003     -0.001094     -0.000909
    22   Atom        0.124170     -0.072757     -0.051412
    23   Atom        0.006830     -0.003549     -0.003281
    24   Atom        0.002529      0.002317     -0.004847
    25   Atom        0.006113     -0.005341     -0.000772
    26   Atom        0.000759     -0.001277      0.000519
    27   Atom        0.000012     -0.000807      0.000794
    28   Atom       -0.002144     -0.001871      0.004015
    29   Atom       -0.000045      0.001320     -0.001275
    30   Atom       -0.004246     -0.006080      0.010326
    31   Atom        0.001327      0.000224     -0.001551
    32   Atom       -0.000664     -0.001765      0.002429
    33   Atom       -0.004049     -0.003641      0.007690
    34   Atom       -0.000629      0.002532     -0.001904
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.005141      0.009530      0.000876
     2   Atom        0.006613      0.004958      0.001668
     3   Atom        0.004155      0.000252     -0.000058
     4   Atom        0.002078     -0.000092     -0.000538
     5   Atom        0.001741      0.000549      0.000469
     6   Atom        0.002287     -0.000837     -0.000499
     7   Atom        0.090779     -0.028459     -0.051774
     8   Atom        0.003508      0.002188      0.004386
     9   Atom       -0.003885      0.000365     -0.006192
    10   Atom        0.008458     -0.011876     -0.007718
    11   Atom        0.004404      0.007293      0.002229
    12   Atom        0.001392      0.001569      0.000583
    13   Atom       -0.011867      0.102145     -0.005492
    14   Atom        0.709872      1.724137     -1.864992
    15   Atom        0.091881     -0.027413     -0.156730
    16   Atom       -0.003545     -0.005530      0.003117
    17   Atom       -0.002327     -0.004139      0.000429
    18   Atom       -0.003199     -0.000258      0.000182
    19   Atom       -0.002213      0.000113     -0.000142
    20   Atom       -0.000478      0.001065     -0.000026
    21   Atom       -0.000694     -0.000740      0.000035
    22   Atom       -0.041148      0.080079     -0.016038
    23   Atom        0.002096     -0.002947     -0.001190
    24   Atom       -0.007461      0.009007     -0.011766
    25   Atom        0.004212      0.014102      0.008154
    26   Atom       -0.001358     -0.002232      0.001050
    27   Atom       -0.000854     -0.001706      0.001075
    28   Atom       -0.004227     -0.006084      0.007913
    29   Atom       -0.001554      0.001287     -0.001626
    30   Atom       -0.002949     -0.007865      0.005419
    31   Atom       -0.003366      0.002829     -0.002315
    32   Atom       -0.003584     -0.005717      0.004922
    33   Atom       -0.000603     -0.002542      0.003153
    34   Atom       -0.002790      0.001739     -0.002763
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0142    -1.900    -0.678    -0.634 -0.4831  0.0899  0.8710
     1 C(13)  Bbb     0.0018     0.238     0.085     0.079 -0.4567  0.8228 -0.3382
              Bcc     0.0124     1.662     0.593     0.554  0.7471  0.5611  0.3565
 
              Baa    -0.0077    -1.028    -0.367    -0.343 -0.5337  0.2189  0.8168
     2 C(13)  Bbb    -0.0029    -0.385    -0.137    -0.128 -0.4499  0.7444 -0.4934
              Bcc     0.0105     1.413     0.504     0.471  0.7161  0.6308  0.2988
 
              Baa    -0.0033    -0.448    -0.160    -0.149 -0.1849  0.2073  0.9606
     3 C(13)  Bbb    -0.0026    -0.346    -0.123    -0.115 -0.5906  0.7578 -0.2772
              Bcc     0.0059     0.794     0.283     0.265  0.7855  0.6186  0.0177
 
              Baa    -0.0019    -0.999    -0.356    -0.333 -0.4779  0.3507  0.8054
     4 H(1)   Bbb    -0.0015    -0.802    -0.286    -0.268  0.7411 -0.3313  0.5840
              Bcc     0.0034     1.801     0.643     0.601  0.4716  0.8759 -0.1016
 
              Baa    -0.0013    -0.697    -0.249    -0.232  0.7156 -0.6733 -0.1859
     5 H(1)   Bbb    -0.0010    -0.556    -0.198    -0.185 -0.0195 -0.2853  0.9582
              Bcc     0.0023     1.252     0.447     0.418  0.6982  0.6821  0.2173
 
              Baa    -0.0018    -0.958    -0.342    -0.320  0.3732 -0.2395  0.8963
     6 H(1)   Bbb    -0.0016    -0.874    -0.312    -0.291 -0.4493  0.7986  0.4005
              Bcc     0.0034     1.832     0.654     0.611  0.8117  0.5521 -0.1905
 
              Baa    -0.0783    -3.021    -1.078    -1.008  0.1314  0.2275  0.9649
     7 N(14)  Bbb    -0.0764    -2.948    -1.052    -0.983  0.8757 -0.4828 -0.0054
              Bcc     0.1548     5.969     2.130     1.991  0.4646  0.8456 -0.2627
 
              Baa    -0.0043    -2.302    -0.822    -0.768  0.9290 -0.3368 -0.1531
     8 H(1)   Bbb    -0.0035    -1.861    -0.664    -0.621 -0.0482 -0.5206  0.8524
              Bcc     0.0078     4.163     1.486     1.389  0.3668  0.7846  0.4999
 
              Baa    -0.0134    -7.153    -2.552    -2.386  0.0515  0.2064  0.9771
     9 H(1)   Bbb    -0.0054    -2.867    -1.023    -0.956  0.9853  0.1489 -0.0834
              Bcc     0.0188    10.020     3.575     3.342 -0.1627  0.9671 -0.1957
 
              Baa    -0.0137    -7.318    -2.611    -2.441  0.8565 -0.2811  0.4329
    10 H(1)   Bbb    -0.0056    -2.976    -1.062    -0.993 -0.0252  0.8149  0.5790
              Bcc     0.0193    10.294     3.673     3.434 -0.5155 -0.5068  0.6909
 
              Baa    -0.0078     0.563     0.201     0.188 -0.6012  0.1154  0.7907
    11 O(17)  Bbb    -0.0024     0.171     0.061     0.057 -0.2827  0.8948 -0.3456
              Bcc     0.0101    -0.733    -0.262    -0.245  0.7474  0.4313  0.5053
 
              Baa    -0.0016    -0.867    -0.309    -0.289 -0.5529  0.3243  0.7675
    12 H(1)   Bbb    -0.0012    -0.657    -0.234    -0.219 -0.1678  0.8589 -0.4839
              Bcc     0.0029     1.523     0.543     0.508  0.8161  0.3963  0.4205
 
              Baa    -0.0859     6.218     2.219     2.074  0.1046  0.9925 -0.0640
    13 O(17)  Bbb    -0.0695     5.031     1.795     1.678 -0.5324  0.1102  0.8393
              Bcc     0.1555   -11.249    -4.014    -3.752  0.8400 -0.0538  0.5399
 
              Baa    -4.1645  -589.614  -210.389  -196.674 -0.3187  0.3341  0.8870
    14 Cu(63) Bbb     1.9853   281.082   100.297    93.759  0.8964 -0.1980  0.3966
              Bcc     2.1792   308.531   110.092   102.915  0.3082  0.9215 -0.2364
 
              Baa    -0.2005   -10.491    -3.743    -3.499  0.8862 -0.0165  0.4630
    15 Cl(35) Bbb    -0.1990   -10.415    -3.716    -3.474 -0.4340  0.3201  0.8422
              Bcc     0.3994    20.906     7.460     6.973  0.1620  0.9473 -0.2765
 
              Baa    -0.0052    -0.701    -0.250    -0.234  0.2488  0.9356 -0.2507
    16 C(13)  Bbb    -0.0039    -0.518    -0.185    -0.173  0.6617  0.0248  0.7493
              Bcc     0.0091     1.220     0.435     0.407  0.7073 -0.3523 -0.6129
 
              Baa    -0.0062    -0.831    -0.296    -0.277  0.1898  0.9575  0.2172
    17 C(13)  Bbb    -0.0055    -0.738    -0.263    -0.246  0.2097 -0.2557  0.9438
              Bcc     0.0117     1.569     0.560     0.523  0.9592 -0.1336 -0.2493
 
              Baa    -0.0034    -0.459    -0.164    -0.153 -0.1404 -0.4603  0.8766
    18 C(13)  Bbb    -0.0032    -0.432    -0.154    -0.144  0.3159  0.8182  0.4803
              Bcc     0.0066     0.891     0.318     0.297  0.9383 -0.3444 -0.0305
 
              Baa    -0.0018    -0.976    -0.348    -0.326  0.0749  0.1770  0.9814
    19 H(1)   Bbb    -0.0015    -0.809    -0.289    -0.270  0.5365  0.8224 -0.1893
              Bcc     0.0033     1.785     0.637     0.595  0.8405 -0.5407  0.0333
 
              Baa    -0.0018    -0.955    -0.341    -0.318  0.1654  0.9276 -0.3349
    20 H(1)   Bbb    -0.0015    -0.826    -0.295    -0.275 -0.1746  0.3617  0.9158
              Bcc     0.0033     1.780     0.635     0.594  0.9706 -0.0930  0.2218
 
              Baa    -0.0013    -0.695    -0.248    -0.232  0.2785  0.8498  0.4475
    21 H(1)   Bbb    -0.0010    -0.541    -0.193    -0.181  0.1001 -0.4891  0.8665
              Bcc     0.0023     1.237     0.441     0.412  0.9552 -0.1965 -0.2213
 
              Baa    -0.0825    -3.180    -1.135    -1.061 -0.3510  0.0563  0.9347
    22 N(14)  Bbb    -0.0810    -3.124    -1.115    -1.042  0.1918  0.9814  0.0129
              Bcc     0.1635     6.304     2.250     2.103  0.9165 -0.1838  0.3553
 
              Baa    -0.0046    -2.475    -0.883    -0.826  0.0650  0.6763  0.7338
    23 H(1)   Bbb    -0.0035    -1.844    -0.658    -0.615 -0.3239  0.7098 -0.6255
              Bcc     0.0081     4.319     1.541     1.441  0.9439  0.1970 -0.2652
 
              Baa    -0.0142    -7.595    -2.710    -2.533 -0.2319  0.4920  0.8391
    24 H(1)   Bbb    -0.0048    -2.536    -0.905    -0.846  0.7861  0.6029 -0.1362
              Bcc     0.0190    10.131     3.615     3.379 -0.5729  0.6281 -0.5266
 
              Baa    -0.0141    -7.512    -2.680    -2.506 -0.4229 -0.5009  0.7551
    25 H(1)   Bbb    -0.0059    -3.153    -1.125    -1.052 -0.5482  0.8050  0.2269
              Bcc     0.0200    10.665     3.806     3.557  0.7216  0.3180  0.6150
 
              Baa    -0.0020     0.142     0.051     0.047  0.5005  0.8615  0.0857
    26 O(17)  Bbb    -0.0015     0.110     0.039     0.037  0.5216 -0.3791  0.7644
              Bcc     0.0035    -0.252    -0.090    -0.084  0.6910 -0.3378 -0.6391
 
              Baa    -0.0013    -0.719    -0.257    -0.240  0.5050 -0.5402  0.6732
    27 H(1)   Bbb    -0.0013    -0.717    -0.256    -0.239  0.6393  0.7581  0.1288
              Bcc     0.0027     1.437     0.513     0.479 -0.5799  0.3653  0.7282
 
              Baa    -0.0074     0.533     0.190     0.178 -0.0006  0.8210 -0.5709
    28 O(17)  Bbb    -0.0057     0.415     0.148     0.139  0.8995  0.2498  0.3583
              Bcc     0.0131    -0.949    -0.339    -0.316 -0.4368  0.5133  0.7387
 
              Baa    -0.0022     0.162     0.058     0.054 -0.3437  0.2619  0.9018
    29 O(17)  Bbb    -0.0010     0.075     0.027     0.025  0.7868  0.6046  0.1242
              Bcc     0.0033    -0.237    -0.085    -0.079 -0.5127  0.7522 -0.4138
 
              Baa    -0.0083     0.599     0.214     0.200  0.6815  0.7279  0.0761
    30 O(17)  Bbb    -0.0072     0.524     0.187     0.175 -0.6188  0.6286 -0.4710
              Bcc     0.0155    -1.122    -0.401    -0.374 -0.3907  0.2739  0.8788
 
              Baa    -0.0033    -1.779    -0.635    -0.593 -0.3881  0.2157  0.8960
    31 H(1)   Bbb    -0.0026    -1.403    -0.501    -0.468  0.6137  0.7858  0.0766
              Bcc     0.0060     3.182     1.136     1.061  0.6876 -0.5796  0.4373
 
              Baa    -0.0051    -2.734    -0.976    -0.912  0.5169 -0.4835  0.7064
    32 H(1)   Bbb    -0.0048    -2.583    -0.922    -0.861  0.6675  0.7443  0.0210
              Bcc     0.0100     5.316     1.897     1.773 -0.5359  0.4607  0.7075
 
              Baa    -0.0046    -2.450    -0.874    -0.817  0.9089 -0.3179  0.2697
    33 H(1)   Bbb    -0.0044    -2.368    -0.845    -0.790  0.3681  0.9158 -0.1610
              Bcc     0.0090     4.818     1.719     1.607 -0.1958  0.2456  0.9494
 
              Baa    -0.0033    -1.780    -0.635    -0.594 -0.2813  0.2960  0.9128
    34 H(1)   Bbb    -0.0022    -1.198    -0.427    -0.400  0.8386  0.5382  0.0839
              Bcc     0.0056     2.978     1.062     0.993 -0.4665  0.7891 -0.3997
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu May 27 05:45:34 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 6.37624547D-01-6.71884486D+00 3.31346016D+00
 Polarizability= 1.88471526D+02 9.14337403D+00 1.77546217D+02
                 6.26414801D+00 5.22099997D-01 1.59055357D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0065   -0.0057   -0.0036    1.7791   10.7420   13.3069
 Low frequencies ---   19.4254   33.5371   44.0143
 Diagonal vibrational polarizability:
      659.5431076     242.2613498     350.8720516
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     19.3753                32.2383                43.9951
 Red. masses --      8.5283                 4.6843                 5.1727
 Frc consts  --      0.0019                 0.0029                 0.0059
 IR Inten    --      1.1090                11.0083                 1.0354
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.04    -0.08   0.02   0.06    -0.05   0.06   0.03
     2   6     0.01   0.00   0.01    -0.10   0.00   0.05    -0.03   0.03  -0.06
     3   6     0.01  -0.02  -0.02    -0.11   0.07   0.16    -0.01   0.01  -0.05
     4   1     0.01  -0.03  -0.04    -0.12   0.05   0.14     0.01  -0.02  -0.12
     5   1     0.01   0.00  -0.02    -0.20   0.09   0.23    -0.05   0.05  -0.04
     6   1     0.01  -0.04   0.00    -0.02   0.12   0.20     0.04  -0.03   0.00
     7   7     0.00  -0.02   0.02     0.00  -0.04  -0.05     0.03  -0.03  -0.10
     8   1     0.01   0.02   0.00    -0.20  -0.05   0.01    -0.08   0.06  -0.11
     9   1     0.01  -0.02   0.00     0.00  -0.06  -0.13     0.03  -0.03  -0.18
    10   1     0.00  -0.04   0.02     0.10  -0.04   0.00     0.08  -0.07  -0.07
    11   8     0.01   0.02   0.03    -0.12   0.06   0.13    -0.09   0.10   0.09
    12   1     0.02   0.02   0.00    -0.16   0.07   0.15    -0.09   0.11   0.05
    13   8    -0.01   0.01   0.07    -0.02  -0.01   0.01    -0.04   0.05   0.06
    14  29    -0.01   0.00   0.06     0.01  -0.05  -0.05     0.00   0.01  -0.05
    15  17    -0.03   0.03   0.16     0.03  -0.05  -0.05    -0.06   0.03   0.00
    16   6    -0.06   0.06  -0.05     0.09   0.09   0.00     0.05  -0.08   0.03
    17   6    -0.02   0.01  -0.04     0.03   0.02   0.06     0.01   0.05  -0.01
    18   6    -0.01  -0.02  -0.11     0.02   0.01   0.07     0.05   0.17   0.05
    19   1    -0.01  -0.03  -0.14     0.01  -0.01   0.00     0.12   0.18   0.14
    20   1     0.02  -0.06  -0.10    -0.03  -0.05   0.12     0.01   0.27   0.02
    21   1    -0.03   0.00  -0.13     0.05   0.06   0.11     0.06   0.16   0.06
    22   7     0.01  -0.02  -0.01    -0.02  -0.05   0.01     0.00   0.06  -0.03
    23   1    -0.02   0.01  -0.01     0.04   0.04   0.13    -0.06   0.04  -0.09
    24   1     0.03  -0.04  -0.03    -0.03  -0.08  -0.03     0.01   0.09   0.01
    25   1     0.03  -0.04   0.00    -0.05  -0.08   0.07    -0.03   0.10  -0.06
    26   8    -0.09   0.09  -0.09     0.13   0.22  -0.01     0.08  -0.25   0.12
    27   1    -0.12   0.12  -0.09     0.17   0.25  -0.05     0.10  -0.32   0.14
    28   8    -0.07   0.07  -0.01     0.10   0.03  -0.04     0.05  -0.03  -0.01
    29   8     0.20  -0.11  -0.54     0.06   0.01  -0.05    -0.05   0.03  -0.06
    30   8     0.06  -0.09   0.12    -0.06  -0.11  -0.03     0.13  -0.20   0.12
    31   1     0.15  -0.08  -0.35     0.01   0.02  -0.03    -0.06   0.03  -0.01
    32   1     0.11  -0.04   0.18    -0.35  -0.31  -0.06     0.06  -0.23   0.27
    33   1     0.07  -0.18   0.13    -0.04   0.16  -0.08     0.13  -0.29   0.13
    34   1     0.15  -0.08  -0.39     0.06  -0.03  -0.06    -0.05   0.03  -0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --     53.3036                55.0610                60.8833
 Red. masses --      5.6070                 2.0313                 3.9273
 Frc consts  --      0.0094                 0.0036                 0.0086
 IR Inten    --      2.4092                17.0722                 1.7489
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.05  -0.08     0.01   0.00   0.02    -0.01   0.00  -0.01
     2   6    -0.05  -0.02   0.09     0.04   0.00   0.00    -0.04  -0.01   0.01
     3   6    -0.13   0.16   0.26     0.07  -0.02   0.00    -0.07   0.01   0.00
     4   1    -0.20   0.18   0.37     0.09  -0.02  -0.02    -0.09   0.00   0.00
     5   1    -0.21   0.11   0.35     0.06  -0.02   0.01    -0.07   0.03  -0.01
     6   1    -0.05   0.34   0.22     0.07  -0.04   0.02    -0.07   0.02  -0.01
     7   7     0.00   0.02   0.01     0.05   0.01  -0.02    -0.04  -0.03   0.02
     8   1    -0.13  -0.19   0.14     0.03   0.02  -0.02    -0.04  -0.03   0.01
     9   1    -0.01   0.01   0.03     0.06   0.01  -0.04    -0.05  -0.04   0.01
    10   1     0.05   0.10   0.02     0.07  -0.01   0.00    -0.05  -0.05   0.01
    11   8     0.08  -0.08  -0.14     0.00  -0.01   0.04    -0.01   0.02  -0.01
    12   1     0.04  -0.07  -0.07     0.02  -0.02   0.03    -0.03   0.03   0.00
    13   8     0.07  -0.06  -0.16    -0.01   0.01   0.03     0.02  -0.02  -0.02
    14  29     0.02   0.00  -0.06     0.01   0.02   0.01    -0.01  -0.05   0.03
    15  17    -0.05   0.07   0.17     0.03   0.02   0.02     0.03  -0.04   0.06
    16   6     0.01   0.00  -0.03    -0.02  -0.02  -0.01     0.00  -0.03  -0.01
    17   6     0.02   0.00  -0.03     0.00  -0.01  -0.02    -0.03   0.09  -0.06
    18   6     0.01   0.00  -0.03     0.00   0.00  -0.03     0.10   0.30  -0.10
    19   1     0.01   0.00  -0.02     0.01   0.00  -0.02     0.28   0.28  -0.06
    20   1     0.01   0.00  -0.03     0.02   0.01  -0.05     0.06   0.39  -0.13
    21   1     0.02   0.00  -0.02    -0.01  -0.01  -0.04     0.05   0.41  -0.13
    22   7     0.01   0.01  -0.04     0.01   0.01  -0.01     0.01  -0.03  -0.02
    23   1     0.02   0.00  -0.04    -0.01  -0.01  -0.04    -0.20   0.11  -0.09
    24   1     0.02   0.01  -0.02     0.01   0.01  -0.01     0.06  -0.07  -0.07
    25   1     0.00   0.02  -0.05     0.03   0.01  -0.02    -0.01  -0.06   0.02
    26   8     0.01  -0.11   0.01    -0.03  -0.10   0.01     0.00  -0.01  -0.02
    27   1     0.01  -0.10   0.00    -0.05  -0.10   0.01     0.00  -0.09   0.01
    28   8     0.01   0.10  -0.07    -0.03   0.03  -0.01     0.00  -0.13   0.03
    29   8    -0.03  -0.03   0.04     0.04   0.02   0.00     0.14   0.07   0.02
    30   8    -0.03  -0.07   0.02    -0.17  -0.07  -0.04    -0.09   0.08  -0.09
    31   1     0.05  -0.06  -0.07     0.02   0.02   0.01     0.04   0.08  -0.03
    32   1     0.03  -0.03   0.03    -0.66  -0.42  -0.13     0.12   0.22  -0.17
    33   1    -0.02  -0.12   0.02    -0.09   0.45  -0.17    -0.13  -0.03  -0.05
    34   1    -0.06   0.03   0.12     0.04   0.00   0.01     0.14  -0.04   0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --     66.1915                78.5268               101.3028
 Red. masses --      3.8962                 5.8871                 8.9815
 Frc consts  --      0.0101                 0.0214                 0.0543
 IR Inten    --     15.1090                11.5090                 2.4775
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.00   0.05     0.01   0.09   0.00     0.04   0.02   0.00
     2   6     0.01  -0.01  -0.02    -0.04   0.06  -0.03     0.05   0.03   0.01
     3   6     0.06  -0.07  -0.03    -0.09   0.10  -0.05     0.06   0.03   0.05
     4   1     0.10  -0.07  -0.09    -0.13   0.07  -0.07     0.08   0.04   0.04
     5   1     0.06  -0.06  -0.04    -0.11   0.16  -0.06     0.04   0.02   0.07
     6   1     0.06  -0.13   0.00    -0.06   0.12  -0.04     0.09   0.04   0.06
     7   7     0.03  -0.03  -0.04    -0.02   0.01  -0.02     0.07   0.02  -0.02
     8   1    -0.01   0.04  -0.06    -0.06   0.06  -0.03     0.03   0.02   0.00
     9   1     0.04  -0.03  -0.08    -0.05  -0.02  -0.04     0.11   0.05  -0.09
    10   1     0.05  -0.07  -0.03    -0.02  -0.01  -0.01     0.10  -0.03   0.00
    11   8    -0.13   0.02   0.17     0.03   0.16  -0.03     0.01   0.01   0.04
    12   1    -0.14   0.03   0.21     0.00   0.18  -0.08     0.00   0.01   0.07
    13   8     0.00  -0.01  -0.01     0.04   0.07   0.05     0.05   0.02  -0.05
    14  29     0.02  -0.01  -0.03     0.05   0.00   0.05     0.01   0.03   0.00
    15  17    -0.03   0.04   0.11     0.03  -0.01   0.03    -0.15   0.07   0.09
    16   6     0.04   0.00  -0.01     0.03  -0.03  -0.01     0.06  -0.15  -0.01
    17   6     0.03  -0.03   0.01     0.03  -0.02  -0.02     0.04  -0.07  -0.05
    18   6     0.00  -0.08   0.03     0.07   0.03  -0.05    -0.02  -0.15   0.03
    19   1    -0.04  -0.07   0.02     0.12   0.02  -0.06    -0.12  -0.12   0.11
    20   1    -0.01  -0.10   0.05     0.07   0.03  -0.05     0.02  -0.12  -0.01
    21   1     0.02  -0.10   0.05     0.05   0.07  -0.06     0.00  -0.29   0.03
    22   7     0.01  -0.01  -0.01     0.05  -0.06   0.00     0.03   0.05  -0.06
    23   1     0.07  -0.03   0.02    -0.01  -0.01  -0.01     0.13  -0.11  -0.11
    24   1     0.00   0.00   0.01     0.04  -0.09  -0.05     0.01   0.09   0.01
    25   1    -0.01   0.01  -0.02     0.07  -0.11   0.04     0.06   0.10  -0.12
    26   8     0.05  -0.08   0.03     0.02   0.01  -0.03     0.06   0.15  -0.12
    27   1     0.05  -0.05   0.02     0.01   0.00  -0.02     0.07   0.05  -0.09
    28   8     0.03   0.10  -0.06     0.03  -0.09   0.03     0.08  -0.48   0.12
    29   8    -0.01  -0.04  -0.02    -0.31  -0.33  -0.05    -0.10   0.23  -0.08
    30   8    -0.08   0.15  -0.18    -0.07   0.03  -0.05    -0.10  -0.05  -0.03
    31   1     0.03  -0.04   0.00     0.18  -0.39   0.16    -0.21   0.24  -0.17
    32   1     0.46   0.52  -0.26    -0.16  -0.04  -0.14     0.00   0.02  -0.02
    33   1    -0.18  -0.23  -0.05    -0.05   0.20  -0.09    -0.12  -0.15   0.00
    34   1    -0.03   0.01   0.01    -0.33   0.18  -0.15    -0.11   0.11   0.00
                     10                     11                     12
                      A                      A                      A
 Frequencies --    105.4054               115.4698               123.1120
 Red. masses --      5.1230                 2.7448                 5.5624
 Frc consts  --      0.0335                 0.0216                 0.0497
 IR Inten    --      7.7786                11.9617                 3.6838
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.02   0.04     0.02   0.00   0.00     0.07   0.02   0.00
     2   6    -0.01  -0.03  -0.02     0.01  -0.01  -0.02     0.01   0.01   0.05
     3   6    -0.05   0.07   0.08     0.00   0.04   0.04    -0.03  -0.01  -0.09
     4   1    -0.10   0.02   0.03    -0.02   0.01   0.01    -0.08  -0.01  -0.04
     5   1    -0.19   0.15   0.16    -0.08   0.07   0.09     0.08  -0.01  -0.19
     6   1     0.08   0.14   0.15     0.07   0.07   0.08    -0.15  -0.04  -0.16
     7   7     0.09  -0.12  -0.07     0.07  -0.05  -0.07    -0.08   0.02   0.14
     8   1    -0.11  -0.08  -0.05    -0.06  -0.04  -0.05     0.10   0.03   0.09
     9   1     0.12  -0.12  -0.24     0.11  -0.04  -0.19    -0.16  -0.03   0.31
    10   1     0.18  -0.25  -0.02     0.13  -0.15  -0.03    -0.18   0.17   0.07
    11   8     0.13   0.04  -0.12     0.01   0.03   0.02    -0.01   0.07   0.11
    12   1     0.19   0.03  -0.28    -0.01   0.04   0.01    -0.12   0.11   0.24
    13   8    -0.05   0.03   0.22     0.04   0.00  -0.01     0.19  -0.02  -0.15
    14  29     0.01  -0.04   0.08     0.00   0.02   0.00     0.08  -0.06  -0.01
    15  17    -0.11  -0.04  -0.07     0.06   0.02  -0.04    -0.05  -0.04  -0.07
    16   6     0.02   0.03  -0.01    -0.06   0.01   0.04    -0.03   0.05   0.04
    17   6     0.04   0.00   0.00    -0.03   0.04   0.01     0.03   0.02   0.03
    18   6     0.02  -0.04  -0.02    -0.05   0.00   0.01     0.05   0.01  -0.05
    19   1     0.00  -0.04  -0.04    -0.10   0.02   0.07     0.06   0.00  -0.06
    20   1     0.04  -0.07  -0.01    -0.01   0.02  -0.02     0.09  -0.01  -0.06
    21   1     0.02  -0.04  -0.02    -0.06  -0.08  -0.01     0.01   0.02  -0.09
    22   7     0.05   0.00   0.01    -0.01   0.11   0.02     0.06   0.01   0.06
    23   1     0.06  -0.01   0.01     0.01   0.02  -0.03     0.02   0.02   0.03
    24   1     0.06   0.01   0.02     0.02   0.16   0.10     0.08   0.01   0.06
    25   1     0.05   0.01   0.00    -0.02   0.18  -0.05     0.05   0.02   0.05
    26   8     0.01  -0.06   0.02    -0.09   0.03   0.00    -0.09  -0.02   0.01
    27   1     0.00  -0.03   0.01    -0.12   0.01   0.02    -0.14   0.01   0.03
    28   8     0.01   0.12  -0.04    -0.07  -0.03   0.08    -0.05   0.13   0.07
    29   8    -0.05   0.16  -0.06     0.07  -0.10   0.05    -0.13   0.16  -0.07
    30   8    -0.04   0.02  -0.13    -0.08  -0.12  -0.07    -0.14  -0.09   0.05
    31   1    -0.29   0.21  -0.02     0.13  -0.11   0.08    -0.16   0.15  -0.18
    32   1     0.20   0.18  -0.19     0.28   0.15   0.09     0.03   0.03   0.08
    33   1    -0.12  -0.16  -0.04    -0.22  -0.65   0.11    -0.21  -0.30   0.13
    34   1    -0.02  -0.06  -0.06     0.07  -0.04   0.02    -0.13   0.10  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    135.2994               146.4245               162.1346
 Red. masses --      2.8919                 5.2874                 9.3834
 Frc consts  --      0.0312                 0.0668                 0.1453
 IR Inten    --     19.8608                 2.6620                42.7411
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.02    -0.02  -0.03  -0.04     0.03  -0.02  -0.09
     2   6     0.02   0.03   0.03     0.02  -0.02  -0.04     0.00  -0.01  -0.04
     3   6     0.06   0.00   0.03     0.07   0.00   0.09    -0.03   0.04   0.00
     4   1     0.09   0.03   0.06     0.12   0.02   0.07    -0.06   0.05   0.05
     5   1     0.09  -0.05   0.02    -0.02  -0.03   0.18    -0.04   0.02   0.02
     6   1     0.02  -0.02   0.00     0.15   0.03   0.14    -0.02   0.10  -0.02
     7   7    -0.02   0.08   0.05     0.09  -0.02  -0.11     0.03  -0.03  -0.06
     8   1     0.06   0.05   0.05    -0.05  -0.04  -0.07    -0.04  -0.06  -0.04
     9   1    -0.02   0.08   0.12     0.15   0.03  -0.25     0.10   0.02  -0.20
    10   1    -0.06   0.13   0.03     0.16  -0.14  -0.06     0.07  -0.21  -0.02
    11   8     0.01  -0.04  -0.02    -0.06  -0.09   0.00    -0.11   0.01   0.11
    12   1     0.05  -0.06  -0.02    -0.02  -0.11   0.04    -0.21   0.04   0.27
    13   8    -0.06   0.03   0.03    -0.04  -0.01  -0.09     0.17  -0.06  -0.32
    14  29    -0.03   0.04   0.02    -0.01   0.03   0.01    -0.06   0.10   0.21
    15  17     0.06  -0.03  -0.03     0.17  -0.03   0.05    -0.11   0.03  -0.10
    16   6     0.05  -0.02  -0.06    -0.06   0.00   0.05     0.03  -0.01  -0.04
    17   6     0.00  -0.03  -0.03    -0.05  -0.02   0.06     0.00  -0.05  -0.01
    18   6     0.01   0.00  -0.01     0.02   0.06  -0.01     0.03  -0.02  -0.05
    19   1     0.05  -0.01  -0.06     0.12   0.03  -0.06     0.08  -0.06  -0.15
    20   1    -0.04  -0.02   0.02     0.00   0.05   0.01    -0.01  -0.09   0.01
    21   1     0.03   0.07   0.01    -0.01   0.17  -0.03     0.04   0.09  -0.03
    22   7    -0.03  -0.08  -0.05    -0.03  -0.12   0.08     0.01  -0.11   0.00
    23   1    -0.03  -0.02   0.00    -0.13   0.01   0.09    -0.03  -0.03   0.03
    24   1    -0.05  -0.11  -0.11    -0.04  -0.17  -0.01    -0.04  -0.19  -0.11
    25   1    -0.02  -0.13   0.01    -0.01  -0.19   0.15     0.11  -0.24   0.11
    26   8     0.09  -0.03  -0.02    -0.07   0.01   0.04     0.09  -0.05   0.01
    27   1     0.13  -0.02  -0.04    -0.09   0.04   0.04     0.12  -0.02  -0.02
    28   8     0.05   0.00  -0.12    -0.06   0.01   0.06     0.04   0.03  -0.11
    29   8    -0.03   0.01  -0.01    -0.23   0.18  -0.11     0.09  -0.05   0.05
    30   8    -0.17  -0.06   0.08     0.10  -0.03  -0.08     0.11  -0.08  -0.12
    31   1     0.04   0.01   0.05     0.00   0.14  -0.07     0.02  -0.07  -0.20
    32   1     0.24   0.24   0.24     0.09  -0.03  -0.04    -0.09  -0.21   0.03
    33   1    -0.29  -0.62   0.25     0.10  -0.06  -0.07     0.13  -0.06  -0.13
    34   1    -0.02   0.10  -0.06    -0.24   0.42  -0.16     0.08  -0.19   0.14
                     16                     17                     18
                      A                      A                      A
 Frequencies --    171.5265               180.4615               187.5070
 Red. masses --      5.9781                 4.0024                 4.0753
 Frc consts  --      0.1036                 0.0768                 0.0844
 IR Inten    --     20.4901                22.9965                27.0789
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.15   0.00   0.05    -0.01  -0.04   0.02     0.02   0.00   0.06
     2   6     0.07  -0.05   0.03    -0.06  -0.05   0.04     0.00   0.00   0.08
     3   6     0.01   0.00   0.00    -0.12  -0.05  -0.06    -0.03  -0.04  -0.03
     4   1    -0.05  -0.07  -0.08    -0.17  -0.06  -0.01    -0.05  -0.02   0.03
     5   1    -0.06   0.11   0.00    -0.03  -0.04  -0.14     0.07  -0.06  -0.10
     6   1     0.08   0.00   0.06    -0.20  -0.05  -0.12    -0.13  -0.06  -0.09
     7   7     0.10  -0.13   0.02    -0.09  -0.06   0.08    -0.07   0.02   0.13
     8   1     0.03  -0.06   0.01    -0.02  -0.05   0.06     0.06   0.02   0.11
     9   1     0.13  -0.12  -0.08    -0.11  -0.07   0.14    -0.15  -0.02   0.29
    10   1     0.14  -0.21   0.05    -0.13  -0.01   0.06    -0.15   0.19   0.07
    11   8     0.14   0.12   0.09     0.00  -0.03   0.00     0.06  -0.01   0.00
    12   1     0.04   0.17   0.08    -0.03  -0.02   0.02     0.07  -0.01  -0.01
    13   8     0.24  -0.04   0.03     0.01  -0.05   0.01    -0.01   0.01   0.11
    14  29    -0.03  -0.03  -0.02    -0.04   0.00   0.06     0.02   0.03  -0.03
    15  17     0.05   0.04   0.00     0.12   0.01   0.03     0.00   0.12  -0.01
    16   6    -0.07  -0.02  -0.07     0.04   0.02  -0.05    -0.02  -0.02   0.01
    17   6    -0.17   0.00  -0.02     0.04   0.07  -0.08    -0.04  -0.04   0.03
    18   6    -0.18   0.06   0.08    -0.05  -0.03   0.03     0.00   0.03   0.01
    19   1    -0.16   0.05   0.06    -0.20   0.03   0.18     0.09   0.00  -0.08
    20   1    -0.29   0.08   0.12     0.01   0.04  -0.04    -0.07  -0.01   0.07
    21   1    -0.11   0.10   0.16    -0.03  -0.26   0.03     0.01   0.17   0.04
    22   7    -0.19  -0.04  -0.04     0.04   0.22  -0.08    -0.06  -0.13   0.02
    23   1    -0.21   0.01  -0.01     0.15   0.03  -0.15    -0.11  -0.02   0.08
    24   1    -0.18  -0.05  -0.06     0.12   0.33   0.10    -0.14  -0.21  -0.11
    25   1    -0.19  -0.06  -0.02     0.00   0.38  -0.24    -0.02  -0.25   0.14
    26   8     0.04   0.01   0.02     0.06  -0.02  -0.03    -0.01   0.02   0.01
    27   1     0.14   0.01  -0.03     0.08  -0.06  -0.02     0.01   0.04   0.00
    28   8    -0.04  -0.04  -0.19     0.05   0.01  -0.06    -0.02  -0.02   0.00
    29   8    -0.06   0.02  -0.02    -0.08   0.06  -0.04     0.00  -0.01   0.00
    30   8    -0.01   0.09   0.10     0.05  -0.06  -0.10     0.10  -0.15  -0.24
    31   1    -0.20   0.04  -0.10     0.05   0.04   0.00    -0.29   0.04  -0.03
    32   1    -0.06   0.06   0.03    -0.07  -0.14  -0.05     0.05  -0.18  -0.15
    33   1     0.01   0.22   0.07     0.05  -0.03  -0.10    -0.01  -0.28  -0.14
    34   1    -0.05  -0.13   0.01    -0.08   0.20  -0.06     0.03  -0.29   0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --    198.7137               226.2550               240.5260
 Red. masses --      1.1500                 5.4159                 1.2475
 Frc consts  --      0.0268                 0.1633                 0.0425
 IR Inten    --     67.7971                10.2036                 1.6840
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.01    -0.03  -0.11   0.01    -0.01  -0.01   0.00
     2   6    -0.01   0.00  -0.02    -0.09  -0.14  -0.03    -0.01  -0.01  -0.01
     3   6    -0.01   0.01   0.00    -0.17  -0.08  -0.05    -0.01   0.00   0.00
     4   1    -0.01   0.01   0.00    -0.26  -0.14  -0.08    -0.02   0.00   0.02
     5   1    -0.01   0.00   0.00    -0.19   0.00  -0.08     0.00  -0.01  -0.01
     6   1     0.00   0.02  -0.01    -0.15  -0.06  -0.05    -0.02   0.01  -0.02
     7   7     0.00   0.01  -0.02    -0.03  -0.16  -0.06     0.00  -0.01  -0.01
     8   1    -0.01   0.00  -0.02    -0.14  -0.17  -0.04    -0.01  -0.01  -0.01
     9   1     0.01   0.01  -0.03    -0.01  -0.15  -0.13     0.00  -0.01  -0.01
    10   1     0.00  -0.01  -0.01     0.01  -0.22  -0.03     0.00  -0.01  -0.01
    11   8    -0.02   0.00   0.00    -0.03  -0.05   0.00    -0.01  -0.01   0.00
    12   1    -0.01   0.00   0.00    -0.04  -0.04  -0.04     0.00  -0.01   0.00
    13   8    -0.01   0.00  -0.01    -0.01  -0.12   0.06    -0.01  -0.01   0.00
    14  29     0.00   0.01   0.00     0.03   0.05   0.00     0.02   0.01   0.01
    15  17     0.04   0.00   0.01     0.05   0.20  -0.06     0.00   0.02  -0.01
    16   6     0.01   0.00   0.00     0.04   0.00   0.02     0.00  -0.02  -0.01
    17   6     0.02   0.00   0.00     0.06  -0.02   0.01     0.00  -0.05   0.01
    18   6     0.02  -0.01  -0.01     0.08  -0.03  -0.06     0.02   0.03   0.07
    19   1     0.01   0.00   0.00     0.16  -0.10  -0.30    -0.05   0.18   0.62
    20   1     0.03   0.00  -0.02     0.02  -0.20   0.06     0.25   0.43  -0.26
    21   1     0.01  -0.02  -0.02     0.11   0.20  -0.02    -0.13  -0.44  -0.10
    22   7     0.02   0.01   0.00     0.03  -0.06   0.00     0.00  -0.05   0.00
    23   1     0.03   0.00  -0.01     0.05  -0.01   0.05    -0.03  -0.04  -0.02
    24   1     0.02   0.02   0.01    -0.05  -0.13  -0.10    -0.03  -0.07  -0.03
    25   1     0.02   0.02  -0.01     0.07  -0.16   0.09     0.01  -0.08   0.03
    26   8     0.00   0.00  -0.01     0.00  -0.01  -0.01    -0.02   0.01  -0.04
    27   1    -0.01   0.00   0.00    -0.04  -0.02   0.01    -0.04   0.09  -0.06
    28   8     0.01   0.00   0.02     0.03  -0.01   0.09     0.00   0.03  -0.02
    29   8    -0.03  -0.02   0.00     0.00   0.03  -0.01     0.00   0.00   0.00
    30   8    -0.02   0.01   0.03    -0.09   0.09   0.17    -0.01   0.01   0.01
    31   1    -0.67   0.08  -0.21     0.11   0.02   0.08     0.00   0.00   0.01
    32   1     0.00   0.02   0.04    -0.03   0.13   0.18     0.00   0.01   0.01
    33   1    -0.01   0.00   0.02    -0.06   0.05   0.15    -0.01   0.00   0.01
    34   1     0.02  -0.69   0.10     0.00   0.17  -0.07     0.00   0.00   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    243.9563               269.9562               292.6724
 Red. masses --      1.3438                 8.9557                 1.3263
 Frc consts  --      0.0471                 0.3845                 0.0669
 IR Inten    --      7.5636                38.0175                15.8692
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01   0.00    -0.12  -0.01  -0.06     0.03  -0.02   0.00
     2   6    -0.05   0.00   0.03    -0.07   0.02  -0.07     0.03  -0.01   0.00
     3   6     0.05  -0.09   0.05     0.00  -0.02   0.02    -0.05   0.05  -0.05
     4   1     0.13  -0.29  -0.46     0.07  -0.03  -0.06    -0.14  -0.11  -0.25
     5   1    -0.30   0.26   0.17    -0.09  -0.01   0.10    -0.19   0.27  -0.04
     6   1     0.39  -0.30   0.44     0.09  -0.05   0.11     0.10   0.02   0.08
     7   7    -0.04   0.01   0.02    -0.06   0.05  -0.08     0.01  -0.01   0.02
     8   1    -0.04   0.04   0.01    -0.08   0.01  -0.07     0.03  -0.02   0.01
     9   1    -0.06   0.00   0.04    -0.16  -0.02   0.04     0.01   0.00   0.04
    10   1    -0.04   0.03   0.02    -0.10   0.17  -0.11     0.00   0.01   0.01
    11   8     0.01   0.05  -0.06    -0.14  -0.09  -0.07     0.00  -0.06   0.04
    12   1    -0.05   0.07  -0.03    -0.06  -0.12  -0.06     0.03  -0.07   0.07
    13   8     0.02  -0.01  -0.03    -0.13  -0.02  -0.04     0.00   0.00  -0.01
    14  29    -0.01   0.00   0.00     0.26  -0.03   0.09     0.01   0.03  -0.01
    15  17     0.00   0.01   0.00    -0.01   0.03  -0.01    -0.01  -0.04   0.02
    16   6     0.01   0.00   0.00    -0.10  -0.02  -0.06     0.00   0.00   0.00
    17   6     0.01   0.00   0.00    -0.16   0.04  -0.04     0.00   0.00   0.00
    18   6     0.01   0.00   0.00    -0.21   0.06   0.08     0.00   0.00   0.00
    19   1     0.01   0.00   0.03    -0.22   0.02  -0.08     0.00   0.00   0.00
    20   1     0.03   0.02  -0.02    -0.41  -0.03   0.22    -0.01   0.00   0.01
    21   1     0.00  -0.03  -0.02    -0.06   0.18   0.24     0.00   0.01   0.01
    22   7     0.01   0.00   0.00    -0.07   0.07   0.03     0.00   0.00   0.00
    23   1     0.01   0.00   0.00    -0.16   0.03  -0.08     0.00   0.00   0.00
    24   1     0.00   0.00  -0.01    -0.02   0.10   0.08    -0.01  -0.01  -0.01
    25   1     0.01   0.00   0.00    -0.05   0.12  -0.04     0.01  -0.01   0.01
    26   8     0.00   0.00  -0.01     0.02   0.03   0.05     0.00   0.00   0.00
    27   1    -0.01   0.00   0.00     0.14  -0.02  -0.01     0.00   0.00   0.00
    28   8     0.01   0.01   0.01    -0.08  -0.08  -0.17     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    30   8     0.00  -0.01  -0.01     0.00   0.01   0.03     0.00   0.00   0.00
    31   1     0.01  -0.01  -0.07    -0.11   0.03  -0.02    -0.18   0.11   0.61
    32   1    -0.01  -0.01   0.01     0.00   0.00  -0.08    -0.01  -0.01   0.01
    33   1     0.00  -0.01   0.00    -0.11   0.04   0.10     0.01   0.00  -0.01
    34   1    -0.01  -0.01   0.04     0.02  -0.11   0.01     0.18  -0.08  -0.54
                     25                     26                     27
                      A                      A                      A
 Frequencies --    294.2798               301.4115               309.6869
 Red. masses --      1.7212                 2.5589                 5.2925
 Frc consts  --      0.0878                 0.1370                 0.2991
 IR Inten    --     23.8178                 0.1809                48.8686
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02  -0.03     0.00   0.01  -0.01    -0.03  -0.04   0.02
     2   6    -0.02   0.01  -0.01     0.00   0.00   0.00    -0.11  -0.10   0.03
     3   6     0.08  -0.05   0.07     0.02  -0.01   0.01    -0.01  -0.21   0.08
     4   1     0.20   0.12   0.26     0.04   0.03   0.05     0.14   0.02   0.36
     5   1     0.19  -0.29   0.09     0.04  -0.05   0.02     0.22  -0.53   0.04
     6   1    -0.05  -0.01  -0.05     0.00   0.00  -0.01    -0.26  -0.20  -0.11
     7   7    -0.02   0.02  -0.02     0.00   0.00   0.00    -0.05  -0.05  -0.04
     8   1    -0.02   0.01  -0.01     0.00   0.01   0.00    -0.14  -0.09   0.01
     9   1    -0.03   0.02  -0.01     0.00   0.00  -0.01    -0.05  -0.05  -0.05
    10   1    -0.03   0.02  -0.02     0.00  -0.02   0.00    -0.01  -0.02  -0.03
    11   8    -0.01   0.07  -0.04     0.00   0.01  -0.01     0.02   0.17  -0.07
    12   1    -0.06   0.09  -0.06    -0.01   0.02   0.00    -0.14   0.25  -0.14
    13   8     0.02   0.00  -0.03     0.01   0.00  -0.01     0.09  -0.11   0.04
    14  29    -0.02  -0.05   0.02     0.00  -0.01   0.01     0.05   0.15  -0.03
    15  17     0.01   0.07  -0.01     0.00   0.00   0.00    -0.04  -0.16   0.05
    16   6     0.00   0.00   0.00     0.03  -0.03  -0.04    -0.01   0.01   0.00
    17   6     0.00   0.00   0.00     0.06  -0.04  -0.03    -0.01   0.02   0.00
    18   6     0.00  -0.01  -0.02     0.03   0.06   0.23    -0.02   0.00   0.00
    19   1    -0.01   0.00   0.00     0.11  -0.01   0.01    -0.03   0.01   0.00
    20   1     0.05   0.00  -0.05    -0.35  -0.02   0.44    -0.01   0.00  -0.01
    21   1    -0.02  -0.04  -0.05     0.29   0.31   0.50    -0.02  -0.01  -0.01
    22   7     0.00   0.00   0.01     0.00  -0.01  -0.08    -0.01   0.01   0.00
    23   1     0.00   0.00   0.00     0.07  -0.04  -0.05     0.00   0.01   0.00
    24   1     0.03   0.01   0.03    -0.01  -0.01  -0.08    -0.08  -0.03  -0.07
    25   1    -0.01   0.02  -0.01     0.00  -0.02  -0.08     0.04  -0.06   0.06
    26   8     0.01   0.00   0.01    -0.10  -0.03  -0.17    -0.01   0.00   0.01
    27   1     0.02   0.00   0.01    -0.24   0.02  -0.12     0.00  -0.02   0.01
    28   8     0.00   0.00   0.00     0.01   0.05   0.05    -0.01   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
    30   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.01   0.01  -0.01
    31   1    -0.16   0.10   0.58    -0.02   0.01   0.06    -0.07   0.04   0.12
    32   1     0.00   0.00  -0.01     0.02   0.01  -0.03    -0.02  -0.01   0.01
    33   1     0.01   0.02   0.00     0.03   0.02  -0.02    -0.02  -0.02   0.00
    34   1     0.17  -0.06  -0.52     0.02  -0.01  -0.06     0.04  -0.04  -0.12
                     28                     29                     30
                      A                      A                      A
 Frequencies --    334.2336               362.2196               376.9688
 Red. masses --      1.2346                 2.5686                 2.6591
 Frc consts  --      0.0813                 0.1986                 0.2226
 IR Inten    --    376.1049                12.5675                26.5513
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00  -0.01    -0.06   0.10   0.11
     2   6     0.00   0.00  -0.01     0.01   0.01  -0.01    -0.10   0.11   0.16
     3   6     0.00   0.00   0.00     0.01   0.01   0.00    -0.05  -0.08  -0.04
     4   1     0.00   0.00   0.00     0.02   0.02   0.01     0.03  -0.05  -0.07
     5   1     0.00   0.00   0.01     0.00   0.00   0.02     0.17  -0.11  -0.21
     6   1     0.01   0.01   0.00     0.03   0.02   0.01    -0.26  -0.28  -0.09
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.09  -0.07   0.03
     8   1     0.00  -0.01  -0.01     0.01   0.00  -0.01    -0.18   0.21   0.05
     9   1     0.00   0.00   0.00    -0.02  -0.01   0.01     0.18  -0.04  -0.38
    10   1     0.00   0.01  -0.01    -0.02   0.00  -0.01     0.34  -0.33   0.18
    11   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.06  -0.08  -0.07
    12   1     0.00   0.00  -0.01     0.01  -0.02   0.00    -0.05  -0.06   0.29
    13   8     0.00   0.00   0.00     0.00   0.01  -0.01    -0.02   0.11  -0.10
    14  29     0.00  -0.01   0.00     0.01  -0.01   0.01     0.01  -0.01   0.00
    15  17    -0.01   0.00   0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.06   0.13  -0.02     0.00   0.00   0.00
    17   6     0.00  -0.01   0.00     0.02   0.20  -0.05     0.00   0.00   0.00
    18   6     0.01   0.00   0.00    -0.13  -0.02  -0.01    -0.01   0.00   0.00
    19   1     0.02   0.00   0.00    -0.41   0.04   0.05    -0.02   0.00   0.01
    20   1     0.00   0.00   0.01    -0.01  -0.08  -0.03    -0.01   0.00   0.00
    21   1     0.01   0.01   0.01    -0.11  -0.28  -0.01    -0.01  -0.01   0.00
    22   7     0.00   0.00   0.00    -0.05  -0.07  -0.11     0.00  -0.01   0.00
    23   1     0.00  -0.01   0.00     0.04   0.23   0.11    -0.01   0.01   0.00
    24   1     0.01   0.01   0.02    -0.09  -0.26  -0.41     0.01  -0.01   0.00
    25   1    -0.02   0.02  -0.01    -0.05  -0.33   0.17    -0.01  -0.01   0.00
    26   8     0.00   0.00  -0.01     0.00  -0.06  -0.01     0.00   0.00   0.00
    27   1    -0.01   0.01  -0.01    -0.06  -0.35   0.14     0.01  -0.01   0.00
    28   8     0.00   0.00   0.00     0.06  -0.01   0.14     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    30   8     0.05   0.09  -0.05     0.01   0.00   0.00     0.00   0.01   0.01
    31   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.02   0.00   0.02
    32   1    -0.52  -0.26   0.51    -0.02  -0.02  -0.01    -0.03  -0.01   0.04
    33   1    -0.39  -0.37   0.31    -0.05  -0.01   0.03    -0.02  -0.02   0.02
    34   1    -0.01   0.01   0.01     0.00   0.00   0.00     0.04  -0.05  -0.10
                     31                     32                     33
                      A                      A                      A
 Frequencies --    447.3108               468.6670               503.5002
 Red. masses --      1.0849                 1.0789                 3.1956
 Frc consts  --      0.1279                 0.1396                 0.4773
 IR Inten    --     81.2995               364.7167                21.6221
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.08   0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.09
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.01  -0.04
     4   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.21  -0.14  -0.12
     5   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.05   0.20  -0.23
     6   1    -0.01  -0.01   0.00     0.01   0.01   0.00    -0.14  -0.07  -0.08
     7   7     0.00   0.01  -0.01     0.00   0.00   0.00     0.12   0.19  -0.03
     8   1     0.00   0.00   0.00     0.01   0.00   0.00     0.03  -0.04   0.12
     9   1     0.01   0.02  -0.01     0.00   0.00   0.01     0.25   0.29  -0.11
    10   1     0.01   0.01   0.00    -0.01   0.01   0.00     0.25   0.17   0.03
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.06  -0.05
    12   1     0.00   0.00   0.01     0.02   0.00  -0.03    -0.25   0.16   0.02
    13   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.00  -0.13   0.04
    14  29    -0.01   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    16   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.05  -0.04
    17   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.01   0.08   0.00
    18   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.04   0.01   0.04
    19   1     0.03  -0.01  -0.01     0.00   0.00   0.00    -0.17   0.03   0.05
    20   1     0.03   0.00  -0.02     0.00   0.00   0.00    -0.09  -0.02   0.08
    21   1    -0.01   0.01  -0.03     0.00   0.00   0.00     0.05  -0.08   0.12
    22   7    -0.02   0.01  -0.01     0.00   0.00   0.00     0.14  -0.05   0.14
    23   1     0.00  -0.01   0.01     0.00   0.00   0.00    -0.01   0.09   0.06
    24   1    -0.02   0.02   0.02     0.00   0.00   0.00     0.28  -0.08   0.08
    25   1    -0.07   0.04  -0.02     0.01   0.00   0.00     0.15  -0.07   0.15
    26   8     0.00   0.00  -0.01     0.00   0.00   0.00    -0.03  -0.02  -0.03
    27   1    -0.02   0.01  -0.01     0.00   0.00   0.00    -0.07  -0.20   0.06
    28   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00  -0.05  -0.08
    29   8     0.00   0.00   0.01    -0.02   0.01   0.06     0.00   0.01   0.00
    30   8     0.05  -0.02   0.03     0.00   0.00   0.00     0.00  -0.01   0.00
    31   1     0.02  -0.01  -0.05     0.21  -0.12  -0.62     0.00   0.01   0.00
    32   1     0.05  -0.07  -0.59    -0.01   0.00   0.05     0.02   0.00  -0.04
    33   1    -0.63   0.15   0.45     0.05  -0.02  -0.03    -0.05  -0.01   0.04
    34   1     0.02  -0.01  -0.06     0.23  -0.13  -0.69     0.00   0.01   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    518.0255               526.0882               538.5799
 Red. masses --      3.8620                 3.4689                 3.4021
 Frc consts  --      0.6106                 0.5657                 0.5814
 IR Inten    --     30.9437                 7.2976                31.7335
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.02     0.06   0.08   0.02    -0.03  -0.02  -0.08
     2   6    -0.02   0.01  -0.01    -0.07   0.00  -0.09     0.10  -0.03   0.04
     3   6    -0.01  -0.01   0.00     0.00  -0.04   0.03     0.06   0.04   0.00
     4   1     0.02   0.00   0.00     0.16   0.08   0.06    -0.02   0.02   0.06
     5   1    -0.01  -0.03   0.01    -0.08  -0.21   0.18     0.03   0.07   0.01
     6   1    -0.01  -0.02   0.01     0.06  -0.02   0.08     0.08   0.12  -0.03
     7   7    -0.02   0.02  -0.04    -0.12  -0.08  -0.06     0.04  -0.19   0.23
     8   1    -0.04   0.01  -0.03    -0.11   0.02  -0.12     0.19  -0.04   0.10
     9   1    -0.04   0.01   0.01    -0.21  -0.14   0.09     0.09  -0.18   0.02
    10   1    -0.03   0.08  -0.05    -0.21   0.03  -0.12     0.03  -0.42   0.25
    11   8     0.02  -0.03   0.01     0.07  -0.09   0.08    -0.11   0.11  -0.03
    12   1     0.03  -0.04   0.07     0.29  -0.18   0.04     0.13   0.05  -0.62
    13   8     0.02   0.01   0.01     0.04   0.11   0.00    -0.12   0.02  -0.08
    14  29     0.01   0.00   0.00    -0.03   0.01  -0.02     0.01   0.02  -0.02
    15  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    16   6     0.15   0.01  -0.02    -0.04   0.05  -0.04     0.01   0.02  -0.02
    17   6    -0.08   0.02   0.16     0.04   0.09   0.00     0.00   0.03   0.03
    18   6    -0.05   0.01  -0.06    -0.01   0.01   0.05    -0.01   0.00   0.01
    19   1     0.02  -0.02  -0.15    -0.15   0.03   0.07    -0.05   0.01   0.00
    20   1     0.19  -0.08  -0.11    -0.08  -0.02   0.10     0.00  -0.02   0.02
    21   1    -0.26   0.10  -0.26     0.10  -0.09   0.16    -0.01  -0.02   0.01
    22   7    -0.15   0.04   0.19     0.19  -0.03   0.15     0.04  -0.01   0.08
    23   1    -0.12   0.05   0.26     0.03   0.10   0.05    -0.01   0.04   0.06
    24   1    -0.09   0.15   0.37     0.23  -0.11   0.02     0.05  -0.02   0.06
    25   1    -0.22   0.22   0.02     0.25  -0.12   0.23     0.06  -0.02   0.09
    26   8    -0.03  -0.10  -0.22    -0.04  -0.01  -0.02    -0.02  -0.02  -0.04
    27   1    -0.38  -0.10  -0.04    -0.06  -0.26   0.10    -0.07  -0.12   0.03
    28   8     0.16   0.00  -0.01    -0.02  -0.07  -0.12     0.02  -0.03  -0.05
    29   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    30   8    -0.01   0.00  -0.01     0.00   0.01   0.01     0.00   0.00   0.01
    31   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.02
    32   1     0.01   0.02   0.09     0.00  -0.01  -0.08     0.00  -0.01  -0.05
    33   1     0.14  -0.01  -0.10    -0.10   0.02   0.08    -0.06   0.02   0.05
    34   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --    561.4112               596.8675               633.1428
 Red. masses --      1.3104                 2.0410                 1.5159
 Frc consts  --      0.2433                 0.4284                 0.3580
 IR Inten    --    138.5491                84.0783                62.9797
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.00     0.01   0.00   0.00    -0.02   0.00   0.02
     2   6     0.04   0.00  -0.04     0.00  -0.01  -0.01    -0.01   0.03   0.01
     3   6     0.05   0.05   0.00     0.00   0.00   0.00     0.01   0.02  -0.01
     4   1     0.03   0.06   0.05     0.00   0.00   0.01     0.01   0.01  -0.02
     5   1     0.02   0.02   0.04    -0.01  -0.02   0.02     0.03   0.02  -0.03
     6   1     0.10   0.13  -0.01     0.01   0.01   0.01    -0.01  -0.01  -0.01
     7   7    -0.02  -0.07   0.03    -0.01  -0.02   0.01     0.03  -0.01  -0.01
     8   1     0.04   0.04  -0.05     0.01  -0.01  -0.01    -0.02   0.04  -0.01
     9   1    -0.07  -0.11   0.08     0.01   0.00   0.01    -0.08  -0.09   0.06
    10   1    -0.09  -0.05   0.00    -0.02  -0.03   0.00     0.02   0.10  -0.02
    11   8     0.01   0.00  -0.07     0.01   0.00   0.00    -0.01  -0.01  -0.01
    12   1    -0.56   0.18   0.74    -0.03   0.02   0.06     0.04  -0.02  -0.08
    13   8    -0.02  -0.02   0.03    -0.01   0.01   0.00     0.02  -0.02   0.00
    14  29     0.00   0.01   0.00    -0.01   0.01  -0.01     0.00  -0.01   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.01   0.00     0.04  -0.09   0.00     0.00   0.01   0.04
    17   6     0.01   0.01   0.01    -0.06   0.00  -0.07     0.04   0.07   0.04
    18   6     0.01   0.00   0.01    -0.15   0.05  -0.04     0.04  -0.01   0.01
    19   1     0.00   0.00   0.00    -0.24   0.06  -0.05    -0.02  -0.02  -0.04
    20   1     0.01  -0.01   0.01    -0.21   0.01   0.00     0.11  -0.09   0.02
    21   1     0.01   0.00   0.01    -0.07  -0.02   0.04     0.01  -0.03  -0.02
    22   7     0.01   0.01   0.02     0.09  -0.04   0.06    -0.02   0.07  -0.02
    23   1     0.01   0.01   0.01    -0.17   0.00  -0.16     0.07   0.06   0.02
    24   1    -0.02  -0.01  -0.02     0.23  -0.02   0.10    -0.24  -0.10  -0.29
    25   1     0.03  -0.02   0.04     0.15   0.01  -0.02     0.09  -0.20   0.24
    26   8    -0.01   0.00   0.00     0.07  -0.05  -0.02    -0.06  -0.06   0.03
    27   1    -0.02  -0.04   0.02     0.09   0.72  -0.35    -0.20   0.73  -0.22
    28   8     0.00  -0.01  -0.02     0.02   0.05   0.10     0.02  -0.05  -0.08
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00  -0.01     0.00  -0.01  -0.03     0.00   0.00   0.00
    33   1    -0.02   0.01   0.01    -0.04   0.00   0.03     0.00   0.00   0.00
    34   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    638.8346               672.8023               714.3400
 Red. masses --      3.2040                 1.6418                 1.5510
 Frc consts  --      0.7704                 0.4379                 0.4663
 IR Inten    --     33.9231                50.5309               177.3086
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10   0.01  -0.06    -0.06   0.01   0.06     0.05   0.00  -0.06
     2   6     0.07  -0.16   0.02    -0.01   0.05   0.03     0.00  -0.02  -0.01
     3   6    -0.11  -0.14   0.05     0.03   0.04  -0.01    -0.02  -0.02   0.01
     4   1    -0.22  -0.21   0.05     0.01   0.02  -0.03     0.00  -0.02   0.00
     5   1    -0.08  -0.04  -0.02     0.07   0.05  -0.06    -0.03  -0.03   0.02
     6   1    -0.12  -0.11   0.03    -0.02  -0.01  -0.03     0.00  -0.02   0.02
     7   7     0.12   0.00  -0.05     0.10  -0.06  -0.04    -0.05   0.06   0.02
     8   1     0.04  -0.30   0.09    -0.08   0.11  -0.05     0.05  -0.08   0.06
     9   1    -0.05  -0.09   0.41    -0.29  -0.36   0.36     0.16   0.21  -0.26
    10   1     0.01   0.50  -0.16     0.01   0.46  -0.14     0.03  -0.30   0.11
    11   8     0.06   0.08   0.03    -0.02  -0.01  -0.03     0.01   0.00   0.02
    12   1    -0.18   0.17   0.24     0.06  -0.03  -0.16    -0.03   0.01   0.09
    13   8    -0.16   0.17  -0.08     0.03  -0.03  -0.02    -0.02   0.02   0.02
    14  29     0.00  -0.01   0.01    -0.01   0.00   0.00     0.00  -0.01   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.01     0.01  -0.05  -0.01     0.01  -0.08   0.01
    17   6     0.01   0.01   0.01    -0.03  -0.05  -0.01    -0.02  -0.03   0.00
    18   6     0.01   0.00   0.00    -0.03   0.01  -0.01    -0.02   0.00  -0.01
    19   1     0.01  -0.01  -0.01     0.02   0.00   0.00     0.05  -0.01  -0.02
    20   1     0.03  -0.01   0.00    -0.05   0.04  -0.02     0.00   0.01  -0.02
    21   1     0.00   0.00  -0.01    -0.04   0.04  -0.01    -0.05   0.06  -0.03
    22   7    -0.02   0.01  -0.01     0.02   0.06   0.04     0.00   0.12   0.04
    23   1     0.02   0.00   0.01    -0.03  -0.06  -0.08    -0.01  -0.06  -0.11
    24   1    -0.05  -0.01  -0.05    -0.20  -0.06  -0.14    -0.36  -0.12  -0.33
    25   1     0.00  -0.02   0.02     0.25  -0.14   0.17     0.38  -0.30   0.37
    26   8    -0.01   0.00   0.01     0.04   0.03  -0.03     0.02   0.02  -0.04
    27   1    -0.03   0.06  -0.01     0.09  -0.31   0.07     0.06  -0.19   0.03
    28   8     0.00  -0.01  -0.01     0.00   0.04   0.04     0.00   0.03   0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    31   1     0.01  -0.01   0.00     0.00   0.00   0.01     0.01   0.00   0.00
    32   1     0.01   0.01   0.01     0.00   0.00  -0.02    -0.01  -0.01  -0.01
    33   1     0.01   0.00   0.00    -0.02   0.00   0.02    -0.03  -0.01   0.02
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    768.1214               792.2646               851.7479
 Red. masses --      3.7507                 4.1288                 2.5410
 Frc consts  --      1.3038                 1.5269                 1.0861
 IR Inten    --     66.2492                 6.2453                17.9372
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.13  -0.07   0.35     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.07  -0.11  -0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.05   0.02  -0.03     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.26  -0.05   0.20     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.12   0.13   0.06     0.00   0.00   0.00
     6   1     0.00   0.01   0.00     0.19   0.39  -0.14     0.00   0.00   0.00
     7   7     0.00   0.00   0.00    -0.09   0.04  -0.05     0.00   0.00   0.00
     8   1     0.00   0.01  -0.01     0.07   0.26  -0.26     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.12   0.23  -0.05     0.00   0.00  -0.02
    10   1    -0.01  -0.01   0.00    -0.18  -0.17  -0.06     0.00  -0.02   0.01
    11   8     0.00   0.00   0.00     0.17   0.06   0.03     0.01   0.00   0.00
    12   1     0.00   0.00   0.00    -0.01   0.17  -0.27     0.00   0.01   0.00
    13   8     0.00   0.00   0.00    -0.10  -0.02  -0.17     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.10  -0.20   0.26     0.00  -0.01   0.00     0.05   0.22   0.00
    17   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.06  -0.18  -0.02
    18   6    -0.10   0.05  -0.04     0.00   0.00   0.00    -0.11  -0.01  -0.04
    19   1    -0.26   0.05  -0.12     0.01   0.00  -0.01     0.34  -0.03   0.17
    20   1    -0.04  -0.09   0.01     0.02  -0.01   0.00    -0.35   0.38  -0.15
    21   1    -0.10  -0.03  -0.04    -0.01   0.00  -0.01    -0.10   0.27  -0.01
    22   7     0.07  -0.05  -0.10    -0.01   0.02   0.00     0.07   0.02  -0.04
    23   1    -0.17  -0.03  -0.30     0.00   0.00  -0.02     0.22  -0.19   0.14
    24   1     0.18  -0.01  -0.05    -0.04  -0.02  -0.06    -0.11   0.03  -0.02
    25   1    -0.04   0.02  -0.14     0.04  -0.05   0.06     0.31  -0.03  -0.08
    26   8    -0.14   0.11   0.05     0.00   0.00   0.00    -0.06  -0.03   0.07
    27   1    -0.53  -0.22   0.40     0.01  -0.01   0.00    -0.30   0.12   0.14
    28   8     0.14   0.05  -0.12     0.00   0.00   0.00     0.10  -0.05   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00  -0.01
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.01
    34   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    866.8348               976.8230               981.1635
 Red. masses --      3.1965                 2.1422                 2.0086
 Frc consts  --      1.4151                 1.2043                 1.1393
 IR Inten    --      5.6359                21.8051                 1.5971
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12   0.17   0.06    -0.02   0.06   0.01     0.00   0.01   0.00
     2   6     0.10  -0.09  -0.10     0.05  -0.11   0.11     0.01  -0.02   0.02
     3   6    -0.07  -0.14   0.01     0.12   0.05   0.07     0.03   0.01   0.02
     4   1    -0.38  -0.18   0.28    -0.27  -0.25  -0.06    -0.06  -0.06  -0.02
     5   1    -0.34  -0.08   0.21     0.41   0.45  -0.37     0.10   0.10  -0.09
     6   1     0.13   0.29  -0.07    -0.18  -0.04  -0.12    -0.04  -0.01  -0.03
     7   7     0.08   0.04   0.07    -0.11  -0.05  -0.10    -0.03  -0.01  -0.02
     8   1     0.23   0.18  -0.18    -0.06  -0.28   0.14    -0.02  -0.07   0.03
     9   1     0.20   0.16   0.16     0.03   0.10  -0.05     0.00   0.02  -0.01
    10   1    -0.04  -0.03   0.02    -0.11  -0.03  -0.10    -0.03  -0.01  -0.03
    11   8    -0.13  -0.05  -0.11    -0.06  -0.01  -0.04    -0.01   0.00  -0.01
    12   1     0.16  -0.21   0.11     0.08  -0.09   0.03     0.02  -0.02   0.01
    13   8     0.16   0.06   0.05     0.05   0.06   0.02     0.01   0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.01   0.01   0.00    -0.03  -0.03  -0.01
    17   6     0.00   0.00   0.00    -0.01   0.00  -0.04     0.04   0.01   0.16
    18   6     0.00   0.00   0.00     0.03  -0.01  -0.02    -0.12   0.04   0.08
    19   1     0.01   0.00   0.00    -0.03   0.01   0.04     0.17  -0.06  -0.16
    20   1     0.00   0.00   0.00    -0.08   0.02   0.01     0.32  -0.05  -0.07
    21   1    -0.01   0.01   0.00     0.13  -0.07   0.08    -0.56   0.33  -0.33
    22   7     0.00   0.00   0.00    -0.03   0.01   0.03     0.11  -0.01  -0.10
    23   1     0.01   0.00   0.00    -0.05   0.00  -0.06     0.25  -0.02   0.21
    24   1     0.00  -0.01  -0.02    -0.01   0.00   0.02     0.10  -0.01  -0.11
    25   1     0.02  -0.02   0.02     0.03  -0.01   0.03    -0.06   0.01  -0.07
    26   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.03  -0.01  -0.04
    27   1     0.00   0.00   0.00    -0.04   0.01   0.03     0.15  -0.03  -0.10
    28   8     0.00   0.00   0.00     0.01   0.00   0.00    -0.06   0.00  -0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1074.6352              1077.3262              1103.5292
 Red. masses --      1.4603                 1.4991                 1.4822
 Frc consts  --      0.9936                 1.0251                 1.0635
 IR Inten    --     14.9568                 6.5078               180.0273
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.02   0.06     0.03  -0.02  -0.05     0.01   0.01  -0.01
     2   6    -0.01  -0.08  -0.05     0.00   0.06   0.05    -0.04  -0.06   0.09
     3   6    -0.03   0.08  -0.02     0.02  -0.06   0.00     0.03   0.02  -0.10
     4   1     0.34   0.20  -0.21    -0.24  -0.13   0.18     0.13   0.18   0.09
     5   1     0.10  -0.15  -0.01    -0.11   0.09   0.04    -0.18  -0.14   0.16
     6   1    -0.08  -0.24   0.13     0.10   0.21  -0.10     0.28   0.22  -0.02
     7   7     0.03   0.00   0.04    -0.03  -0.01  -0.03    -0.05  -0.06  -0.03
     8   1    -0.19  -0.32  -0.02     0.17   0.27   0.03     0.14   0.00   0.18
     9   1     0.24   0.21   0.18    -0.15  -0.13  -0.14     0.23   0.20  -0.08
    10   1    -0.09   0.01  -0.02     0.11   0.06   0.03     0.37   0.46   0.10
    11   8    -0.01   0.00  -0.02     0.01   0.00   0.01    -0.02   0.00  -0.01
    12   1     0.02  -0.02   0.00    -0.02   0.01   0.00     0.02  -0.02   0.03
    13   8     0.01   0.01  -0.01    -0.01  -0.01   0.01     0.01   0.02   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00  -0.05   0.02    -0.01  -0.06   0.03     0.01   0.01  -0.01
    17   6     0.06   0.05  -0.02     0.09   0.05  -0.01    -0.05   0.02  -0.04
    18   6    -0.04  -0.04  -0.03    -0.06  -0.04  -0.05     0.02  -0.02   0.05
    19   1     0.22  -0.05   0.12     0.23  -0.03   0.16     0.13  -0.06  -0.04
    20   1    -0.20   0.22  -0.10    -0.30   0.28  -0.13     0.17  -0.04  -0.01
    21   1     0.02   0.14   0.03     0.05   0.16   0.06    -0.11   0.06  -0.07
    22   7    -0.04   0.00   0.03    -0.03   0.00   0.04    -0.03   0.01   0.00
    23   1     0.32  -0.01   0.00     0.41   0.00   0.05    -0.02  -0.01  -0.12
    24   1     0.16  -0.05  -0.06     0.08  -0.05  -0.04     0.27  -0.02  -0.04
    25   1    -0.17  -0.03   0.13    -0.30   0.01   0.13     0.17  -0.06   0.01
    26   8     0.00   0.01  -0.01     0.01   0.01  -0.01    -0.01   0.00   0.01
    27   1     0.02   0.00  -0.01     0.04   0.00  -0.03    -0.03   0.01   0.02
    28   8    -0.01   0.01  -0.01    -0.01   0.01  -0.01     0.01   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    33   1     0.01   0.00  -0.01     0.01   0.00  -0.01     0.00  -0.01   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1124.3047              1178.1008              1194.2157
 Red. masses --      1.6157                 2.8428                 2.7919
 Frc consts  --      1.2033                 2.3247                 2.3459
 IR Inten    --     32.7995               263.5540                99.2499
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.04
     2   6     0.03   0.06  -0.04     0.05   0.04   0.00     0.27   0.13   0.05
     3   6    -0.02  -0.03   0.06    -0.03  -0.01   0.02    -0.15   0.00   0.05
     4   1    -0.12  -0.12  -0.01     0.02   0.00  -0.02     0.22   0.13  -0.12
     5   1     0.08   0.09  -0.08     0.01  -0.03   0.00    -0.01  -0.25   0.06
     6   1    -0.15  -0.09   0.00    -0.06  -0.08   0.04    -0.21  -0.39   0.25
     7   7     0.02   0.01   0.01    -0.01  -0.02  -0.01    -0.11  -0.09  -0.10
     8   1    -0.05   0.10  -0.12     0.05   0.08  -0.02     0.44   0.25   0.09
     9   1    -0.09  -0.09   0.05     0.06   0.05   0.02     0.20   0.21  -0.06
    10   1    -0.19  -0.19  -0.06    -0.04   0.02  -0.04    -0.03   0.18  -0.11
    11   8     0.01   0.00   0.01     0.00   0.00   0.00    -0.03   0.01  -0.03
    12   1    -0.02   0.02  -0.02    -0.01   0.01  -0.01    -0.05   0.02  -0.05
    13   8    -0.01  -0.02   0.00     0.00  -0.01   0.00     0.00  -0.03   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.00   0.00     0.02   0.02  -0.07     0.00   0.00   0.01
    17   6    -0.10   0.07  -0.09     0.24  -0.11  -0.12    -0.04   0.01   0.04
    18   6     0.03  -0.08   0.09    -0.07   0.13   0.04     0.01  -0.01  -0.02
    19   1     0.38  -0.16  -0.01    -0.33   0.09  -0.30     0.01   0.00   0.06
    20   1     0.25   0.00  -0.05     0.27  -0.17   0.05    -0.08   0.02   0.00
    21   1    -0.19   0.16  -0.11    -0.30  -0.01  -0.18     0.08  -0.02   0.05
    22   7    -0.05   0.00   0.02    -0.13  -0.01   0.09     0.03   0.01  -0.02
    23   1     0.03   0.00  -0.25     0.36  -0.15  -0.18    -0.08   0.03   0.07
    24   1     0.55  -0.05  -0.08     0.05   0.03   0.18    -0.04   0.00  -0.04
    25   1     0.21  -0.09   0.03     0.24  -0.07   0.03    -0.03   0.00   0.01
    26   8    -0.01   0.01   0.01    -0.09   0.02   0.07     0.02   0.00  -0.01
    27   1    -0.07   0.02   0.04     0.29  -0.03  -0.11    -0.05   0.00   0.02
    28   8     0.02   0.01   0.01     0.03  -0.01  -0.01    -0.01   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00  -0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    33   1    -0.01   0.00   0.01    -0.01   0.00   0.01     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1239.4997              1252.2083              1255.9324
 Red. masses --      1.3118                 1.7701                 1.3495
 Frc consts  --      1.1874                 1.6353                 1.2541
 IR Inten    --     61.0597               187.0257               203.5198
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01  -0.04    -0.01   0.00   0.00    -0.04   0.02  -0.03
     2   6    -0.05   0.05  -0.04     0.01  -0.01   0.01    -0.01   0.01  -0.04
     3   6     0.02  -0.02   0.04     0.00   0.00  -0.01     0.01   0.01   0.03
     4   1    -0.12  -0.11   0.03     0.01   0.01  -0.01    -0.07  -0.07  -0.04
     5   1     0.07   0.17  -0.09    -0.01  -0.03   0.02     0.05   0.02  -0.03
     6   1    -0.09   0.03  -0.07     0.01   0.00   0.01    -0.08  -0.03  -0.02
     7   7    -0.01  -0.07   0.03     0.00   0.01  -0.01     0.00  -0.02   0.02
     8   1    -0.27   0.27  -0.32     0.05  -0.05   0.06     0.03   0.04  -0.03
     9   1     0.49   0.41   0.19    -0.09  -0.08  -0.03     0.11   0.08   0.00
    10   1    -0.01   0.28  -0.02     0.00  -0.05   0.00     0.09   0.14   0.04
    11   8     0.01  -0.02   0.02     0.00   0.01   0.00     0.03   0.08   0.00
    12   1    -0.20   0.10  -0.16     0.09  -0.04   0.07     0.72  -0.29   0.53
    13   8     0.00   0.00   0.01     0.00  -0.01   0.00    -0.05  -0.08  -0.02
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.01   0.02    -0.04   0.07   0.07     0.00  -0.01   0.00
    17   6     0.01  -0.02   0.04     0.05  -0.06  -0.01     0.00   0.00   0.01
    18   6     0.00   0.02  -0.02     0.00   0.05   0.01     0.00   0.00  -0.01
    19   1    -0.08   0.04   0.01    -0.17   0.05  -0.11    -0.01   0.01   0.02
    20   1    -0.06  -0.01   0.02     0.05  -0.07   0.05    -0.02   0.01   0.00
    21   1     0.06  -0.04   0.03    -0.06  -0.05  -0.05     0.03  -0.01   0.02
    22   7    -0.02   0.01  -0.02    -0.03   0.00   0.01    -0.01   0.00  -0.01
    23   1     0.02  -0.02   0.06     0.19  -0.17  -0.32     0.00   0.02   0.07
    24   1     0.09   0.01  -0.02     0.17  -0.04  -0.06     0.03   0.01   0.01
    25   1     0.10  -0.05   0.01    -0.10  -0.04   0.08     0.07  -0.01  -0.02
    26   8     0.03  -0.01  -0.01     0.15  -0.02  -0.05    -0.01   0.00   0.00
    27   1    -0.09   0.01   0.04    -0.70   0.09   0.35     0.04  -0.01  -0.02
    28   8    -0.02   0.00   0.00    -0.09  -0.01   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1265.8800              1304.3287              1311.7641
 Red. masses --      1.2249                 1.5052                 1.4369
 Frc consts  --      1.1565                 1.5087                 1.4568
 IR Inten    --     71.2764                73.5969                 4.3355
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.04  -0.02  -0.01    -0.02   0.01   0.01
     2   6     0.01  -0.01   0.02     0.02   0.03   0.15    -0.01  -0.02  -0.06
     3   6     0.00   0.00  -0.01     0.01  -0.02  -0.07     0.00   0.01   0.03
     4   1     0.02   0.02   0.01     0.02   0.09   0.13    -0.01  -0.03  -0.05
     5   1    -0.02  -0.03   0.02    -0.18  -0.09   0.12     0.07   0.02  -0.04
     6   1     0.03   0.01   0.01     0.17   0.11  -0.01    -0.06  -0.04   0.01
     7   7     0.00   0.02  -0.01     0.03   0.01  -0.05    -0.01   0.01   0.02
     8   1     0.03  -0.06   0.06    -0.35   0.03  -0.09     0.19  -0.06   0.09
     9   1    -0.11  -0.09  -0.02     0.10   0.11   0.28    -0.14  -0.13  -0.13
    10   1    -0.03  -0.09  -0.01    -0.48  -0.34  -0.24     0.19   0.08   0.10
    11   8     0.00   0.00   0.00    -0.03   0.02  -0.02     0.01  -0.01   0.01
    12   1    -0.03   0.01  -0.02     0.16  -0.08   0.13    -0.07   0.03  -0.05
    13   8     0.00   0.01   0.00    -0.01  -0.01   0.00     0.01   0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01  -0.04   0.04     0.00   0.01   0.00     0.00   0.03   0.00
    17   6     0.03   0.03   0.04    -0.03  -0.03   0.05    -0.06  -0.06   0.11
    18   6     0.00   0.01  -0.04     0.01   0.02  -0.02     0.03   0.05  -0.05
    19   1    -0.05   0.04   0.07    -0.08   0.04   0.02    -0.19   0.09   0.03
    20   1    -0.08   0.03  -0.01    -0.05  -0.04   0.04    -0.11  -0.10   0.09
    21   1     0.11  -0.01   0.07     0.07  -0.07   0.03     0.15  -0.15   0.06
    22   7    -0.08  -0.01  -0.04     0.00   0.02  -0.01    -0.02   0.04  -0.03
    23   1     0.10   0.11   0.45     0.07  -0.08  -0.07     0.25  -0.20  -0.14
    24   1     0.24   0.11   0.17     0.24  -0.04  -0.12     0.57  -0.08  -0.24
    25   1     0.72  -0.10  -0.22    -0.08  -0.05   0.09    -0.11  -0.09   0.16
    26   8     0.02   0.00  -0.02    -0.02   0.00   0.00    -0.04  -0.01  -0.01
    27   1    -0.05   0.01   0.01     0.13  -0.03  -0.07     0.28  -0.06  -0.15
    28   8    -0.03   0.00  -0.01     0.01   0.00   0.00     0.03   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    33   1    -0.02  -0.01   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1376.5448              1378.6647              1437.0845
 Red. masses --      1.5049                 1.5329                 1.5966
 Frc consts  --      1.6801                 1.7166                 1.9428
 IR Inten    --     10.0649                47.3133               133.5925
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.00     0.08  -0.04   0.00    -0.08   0.04  -0.05
     2   6    -0.01  -0.03   0.01    -0.06  -0.15   0.04    -0.06  -0.01   0.01
     3   6     0.00   0.01   0.01    -0.03   0.06   0.03     0.01   0.02   0.00
     4   1     0.02   0.01  -0.03     0.13   0.05  -0.17    -0.01   0.00  -0.01
     5   1     0.03  -0.01  -0.02     0.19  -0.06  -0.09    -0.02   0.00   0.04
     6   1     0.00  -0.01   0.02    -0.03  -0.06   0.09    -0.06  -0.04  -0.02
     7   7     0.00   0.00   0.00     0.01   0.03  -0.01     0.03  -0.01  -0.03
     8   1     0.03   0.15  -0.07     0.28   0.78  -0.30     0.43   0.07   0.29
     9   1     0.00   0.01   0.01    -0.08  -0.06   0.04     0.10   0.07   0.19
    10   1     0.00  -0.01   0.00     0.00  -0.10   0.01    -0.19  -0.16  -0.12
    11   8    -0.01   0.00   0.00    -0.04   0.01  -0.02     0.05  -0.01   0.04
    12   1     0.01  -0.01   0.01     0.07  -0.05   0.05    -0.06   0.05  -0.05
    13   8     0.00   0.00   0.00     0.00   0.03   0.01     0.00  -0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.02  -0.08  -0.06     0.00   0.02   0.01     0.03  -0.05  -0.11
    17   6    -0.14   0.01  -0.08     0.02   0.00   0.02     0.05  -0.05   0.00
    18   6     0.04   0.06   0.01    -0.01  -0.01   0.00    -0.03   0.00   0.00
    19   1    -0.07   0.04  -0.09     0.01  -0.01   0.02     0.07  -0.02  -0.01
    20   1     0.12  -0.16   0.10    -0.02   0.03  -0.02     0.02   0.00  -0.02
    21   1     0.03  -0.19  -0.02     0.00   0.03   0.00     0.02  -0.03   0.03
    22   7     0.03  -0.01   0.02    -0.01   0.00   0.00     0.00   0.05   0.00
    23   1     0.72  -0.05   0.45    -0.12   0.00  -0.09    -0.36   0.12   0.36
    24   1    -0.15  -0.03  -0.02     0.04   0.00   0.00     0.28  -0.03  -0.14
    25   1    -0.11   0.06  -0.02     0.03  -0.01   0.00    -0.18  -0.04   0.17
    26   8     0.00   0.02   0.03     0.00   0.00  -0.01     0.00   0.02   0.05
    27   1    -0.21   0.05   0.13     0.04  -0.01  -0.02    -0.25   0.06   0.16
    28   8     0.01   0.01   0.01     0.00   0.00   0.00    -0.01   0.00   0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1440.1349              1475.0355              1481.8154
 Red. masses --      1.6377                 1.2765                 1.2908
 Frc consts  --      2.0012                 1.6364                 1.6699
 IR Inten    --    164.5574                 9.1800                43.9464
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10   0.05  -0.07     0.00   0.00   0.00     0.04  -0.02   0.04
     2   6    -0.07  -0.01   0.02     0.00   0.00   0.00    -0.03   0.04  -0.03
     3   6     0.01   0.02   0.00     0.00   0.00   0.00    -0.07  -0.10   0.05
     4   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.50   0.18  -0.12
     5   1    -0.03   0.00   0.04     0.00   0.00   0.00     0.15   0.37  -0.34
     6   1    -0.06  -0.05  -0.01     0.00   0.00   0.00     0.18   0.51  -0.13
     7   7     0.03  -0.02  -0.03     0.00   0.00   0.00     0.01  -0.01  -0.01
     8   1     0.44   0.09   0.29     0.00   0.00   0.00     0.18  -0.08   0.18
     9   1     0.17   0.13   0.23     0.01   0.01   0.00     0.06   0.04   0.08
    10   1    -0.22  -0.16  -0.14     0.00   0.00   0.00    -0.08  -0.05  -0.05
    11   8     0.06  -0.01   0.04     0.00   0.00   0.00    -0.02   0.01  -0.02
    12   1    -0.07   0.06  -0.05     0.00   0.00   0.00     0.06  -0.04   0.05
    13   8     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.03   0.04   0.10     0.01   0.00  -0.05     0.00   0.00   0.00
    17   6    -0.05   0.05   0.00     0.01   0.02   0.05     0.00   0.00   0.00
    18   6     0.02   0.00   0.01    -0.11   0.04  -0.05     0.00   0.00   0.00
    19   1    -0.06   0.01   0.01     0.45   0.00   0.17     0.00   0.00   0.00
    20   1    -0.02   0.00   0.02     0.44  -0.32  -0.07     0.00   0.00   0.00
    21   1    -0.02   0.03  -0.04     0.38  -0.14   0.40     0.00   0.00   0.00
    22   7     0.01  -0.04   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    23   1     0.33  -0.11  -0.31     0.08  -0.07  -0.27     0.01   0.00  -0.01
    24   1    -0.29   0.03   0.14    -0.10   0.02   0.07    -0.01   0.00   0.01
    25   1     0.15   0.04  -0.15     0.08   0.01  -0.06     0.00   0.00   0.00
    26   8     0.00  -0.02  -0.04     0.00   0.00   0.01     0.00   0.00   0.00
    27   1     0.22  -0.05  -0.14    -0.06   0.01   0.04     0.00   0.00   0.00
    28   8     0.01   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1502.4081              1505.7495              1544.6043
 Red. masses --      1.7313                 1.8589                 1.0480
 Frc consts  --      2.3025                 2.4832                 1.4731
 IR Inten    --     53.8136               135.8530                15.3706
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01  -0.02     0.14  -0.07   0.12     0.00   0.00   0.00
     2   6     0.02  -0.01   0.01    -0.08   0.05  -0.05     0.00   0.00   0.00
     3   6    -0.02   0.00   0.00     0.09   0.01   0.01     0.00   0.00   0.00
     4   1     0.02   0.02   0.00    -0.06  -0.09  -0.05     0.00   0.00   0.01
     5   1     0.07  -0.02  -0.07    -0.40   0.11   0.35     0.00   0.00   0.00
     6   1     0.09   0.04   0.06    -0.49  -0.19  -0.32     0.01   0.00   0.01
     7   7     0.00   0.00   0.00     0.02  -0.01  -0.01     0.00   0.00   0.00
     8   1    -0.06   0.02  -0.05     0.30  -0.09   0.27     0.00   0.00   0.00
     9   1    -0.02  -0.01  -0.01     0.10   0.07   0.06     0.00   0.00   0.00
    10   1     0.02  -0.01   0.01    -0.08  -0.01  -0.06     0.00   0.00   0.00
    11   8     0.01   0.00   0.01    -0.08   0.01  -0.06     0.00   0.00   0.00
    12   1    -0.01   0.01  -0.01     0.04  -0.06   0.06     0.00   0.00   0.00
    13   8     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.06   0.05   0.17    -0.01   0.01   0.04     0.00   0.00  -0.01
    17   6     0.01  -0.06  -0.10     0.00  -0.01  -0.02    -0.02  -0.01   0.02
    18   6    -0.05   0.06   0.03    -0.01   0.01   0.01    -0.01  -0.03   0.04
    19   1     0.41  -0.11  -0.33     0.08  -0.02  -0.07    -0.31  -0.08  -0.46
    20   1     0.13  -0.02  -0.02     0.03   0.00  -0.01     0.30   0.48  -0.40
    21   1     0.07  -0.48   0.10     0.02  -0.10   0.02     0.28   0.12   0.30
    22   7     0.01   0.03   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    23   1    -0.13   0.10   0.42    -0.02   0.02   0.07     0.06  -0.04  -0.01
    24   1     0.10  -0.04  -0.11     0.00   0.00  -0.01     0.01   0.00   0.00
    25   1    -0.16   0.01   0.08    -0.03   0.00   0.02    -0.01  -0.01   0.01
    26   8     0.02  -0.02  -0.06     0.00   0.00  -0.01     0.00   0.00   0.00
    27   1     0.24  -0.05  -0.16     0.05  -0.01  -0.03     0.00   0.00   0.00
    28   8     0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.03   0.01  -0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.04  -0.01     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1550.2128              1557.9310              1559.8412
 Red. masses --      1.1413                 1.1889                 1.1379
 Frc consts  --      1.6159                 1.7001                 1.6312
 IR Inten    --     77.8386                50.8773                38.8790
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.02   0.04     0.00   0.00   0.00    -0.04   0.02  -0.04
     2   6    -0.05   0.02  -0.04     0.00   0.00   0.00     0.04  -0.05   0.02
     3   6    -0.01   0.00  -0.04     0.00   0.00   0.00     0.01  -0.03  -0.02
     4   1    -0.22   0.17   0.57     0.00   0.01   0.02     0.35   0.34   0.30
     5   1     0.16   0.20  -0.26     0.00   0.01   0.00    -0.36   0.54   0.03
     6   1     0.30  -0.37   0.43     0.00  -0.01   0.01    -0.30  -0.25  -0.11
     7   7     0.01  -0.01   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
     8   1     0.15  -0.03   0.11     0.00   0.00   0.00    -0.09   0.10  -0.16
     9   1     0.05   0.03   0.03     0.00   0.00   0.00    -0.08  -0.06  -0.07
    10   1    -0.04  -0.01  -0.02     0.00   0.00   0.00     0.05   0.02   0.04
    11   8    -0.02   0.00  -0.02     0.00   0.00   0.00     0.02   0.00   0.02
    12   1     0.04  -0.03   0.02     0.00   0.00   0.00     0.01   0.01   0.02
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.03   0.02   0.07     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.01  -0.04  -0.08     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01  -0.02  -0.02     0.00   0.00   0.00
    19   1     0.01   0.00  -0.01    -0.30   0.14   0.44     0.00   0.00  -0.01
    20   1    -0.01   0.00   0.01     0.38  -0.26  -0.05     0.00   0.01   0.00
    21   1    -0.01  -0.02  -0.01     0.10   0.58   0.13     0.00  -0.01   0.00
    22   7     0.00   0.00   0.00     0.01   0.02   0.01     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.03   0.04   0.25     0.00   0.00   0.00
    24   1    -0.01   0.00   0.00     0.06  -0.03  -0.07     0.01   0.00   0.00
    25   1     0.00   0.00   0.00    -0.12   0.01   0.06     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.01  -0.01  -0.02     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.08  -0.02  -0.05     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34   1     0.00   0.02   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1680.9013              1691.4290              1717.7027
 Red. masses --      1.0813                 1.1012                 1.0874
 Frc consts  --      1.8000                 1.8562                 1.8903
 IR Inten    --    158.1405               316.1357                31.9230
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.03   0.00    -0.01  -0.01   0.00
     2   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.01   0.00  -0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.02
     8   1     0.01   0.00   0.00     0.01   0.00   0.01     0.01   0.01   0.01
     9   1     0.01   0.00  -0.05     0.01   0.00  -0.03     0.01  -0.04  -0.28
    10   1    -0.05   0.02  -0.02    -0.03   0.02  -0.02    -0.22   0.15  -0.12
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.02  -0.01   0.02     0.01   0.00   0.00
    13   8     0.00   0.00   0.00     0.01   0.02   0.00     0.00   0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    22   7     0.00   0.00   0.01     0.00   0.00   0.00     0.01   0.00  -0.06
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.00
    24   1     0.00  -0.03  -0.05     0.00   0.01   0.02     0.02   0.35   0.55
    25   1    -0.01   0.03  -0.03    -0.01  -0.01   0.02    -0.10  -0.41   0.47
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    29   8     0.00   0.00   0.00    -0.04   0.05  -0.02     0.00   0.00   0.00
    30   8     0.00   0.05   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.02   0.00  -0.01     0.65  -0.09   0.24    -0.04   0.01  -0.01
    32   1    -0.28  -0.24  -0.59    -0.01  -0.01  -0.02    -0.01  -0.01  -0.02
    33   1     0.33  -0.61  -0.12     0.01  -0.01   0.00     0.02  -0.02  -0.01
    34   1     0.00   0.02   0.00     0.03  -0.69   0.14     0.00   0.04  -0.01
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1718.9524              1811.5944              1843.3738
 Red. masses --      1.0942                 7.7038                10.0175
 Frc consts  --      1.9048                14.8963                20.0557
 IR Inten    --    124.9684               797.7818               612.1748
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.00     0.29   0.56   0.08    -0.04  -0.06  -0.01
     2   6     0.01   0.02  -0.01     0.00  -0.07   0.02     0.00   0.01   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.01   0.00   0.01     0.02  -0.01  -0.03     0.00   0.00   0.00
     5   1    -0.01   0.01   0.00     0.00  -0.02   0.02     0.00   0.00   0.00
     6   1    -0.01  -0.01   0.00     0.01   0.03  -0.01     0.00   0.00   0.00
     7   7    -0.04   0.01  -0.05     0.00   0.01   0.01     0.00   0.00  -0.01
     8   1    -0.03  -0.02  -0.02     0.00   0.00   0.00    -0.02  -0.01   0.00
     9   1    -0.07   0.05   0.60    -0.05  -0.07  -0.23    -0.02  -0.01   0.09
    10   1     0.51  -0.33   0.27    -0.14   0.10  -0.07     0.07  -0.03   0.03
    11   8     0.00   0.00   0.00    -0.02  -0.06   0.00     0.01   0.01   0.00
    12   1    -0.01   0.00  -0.01    -0.37   0.17  -0.28     0.04  -0.01   0.03
    13   8    -0.01  -0.01   0.00    -0.16  -0.33  -0.04     0.02   0.03   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.00   0.00     0.06   0.01   0.02     0.71   0.10   0.15
    17   6    -0.01   0.00   0.00    -0.01   0.00  -0.01    -0.06  -0.03  -0.07
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    19   1     0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.02
    20   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.02  -0.04  -0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    22   7     0.01   0.00  -0.03     0.00   0.00   0.00     0.01   0.01   0.00
    23   1     0.01   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.01
    24   1     0.00   0.15   0.24     0.01   0.01   0.02     0.00   0.08   0.11
    25   1    -0.05  -0.18   0.21    -0.01  -0.01   0.02    -0.12  -0.09   0.16
    26   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.07   0.00   0.00
    27   1    -0.01   0.00   0.00     0.03  -0.01  -0.02     0.35  -0.06  -0.20
    28   8     0.01   0.00   0.00    -0.04  -0.01  -0.01    -0.43  -0.05  -0.07
    29   8     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.03   0.00   0.01     0.22  -0.02   0.08    -0.03   0.00  -0.01
    32   1    -0.03  -0.02  -0.06    -0.01  -0.01  -0.02     0.00   0.00   0.00
    33   1     0.03  -0.06  -0.01     0.00  -0.01   0.00     0.01  -0.01   0.00
    34   1     0.00  -0.03   0.01     0.01  -0.21   0.04     0.00   0.03  -0.01
                     79                     80                     81
                      A                      A                      A
 Frequencies --   3147.3116              3148.3962              3166.6129
 Red. masses --      1.0374                 1.0381                 1.0848
 Frc consts  --      6.0543                 6.0630                 6.4087
 IR Inten    --     12.9179                17.8841                 4.8615
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.04  -0.06
     3   6    -0.04  -0.03   0.01     0.00   0.00   0.00     0.00   0.01   0.01
     4   1    -0.22   0.36  -0.18    -0.01   0.01  -0.01     0.03  -0.04   0.02
     5   1     0.38   0.22   0.47     0.01   0.01   0.01    -0.06  -0.03  -0.07
     6   1     0.34  -0.27  -0.43     0.01  -0.01  -0.01     0.03  -0.03  -0.04
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.02   0.02   0.04     0.00   0.00   0.00    -0.48   0.44   0.74
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.03  -0.03   0.02     0.00   0.00   0.00
    19   1     0.00  -0.02   0.00     0.12   0.68  -0.16     0.00   0.00   0.00
    20   1     0.01   0.01   0.01    -0.19  -0.26  -0.43     0.00   0.00   0.00
    21   1     0.01   0.00  -0.01    -0.30  -0.03   0.32     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.02  -0.08   0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   3176.4817              3222.7919              3226.2232
 Red. masses --      1.0839                 1.1035                 1.1034
 Frc consts  --      6.4438                 6.7527                 6.7669
 IR Inten    --      6.2803                19.5610                19.8566
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.02  -0.02  -0.09     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.14  -0.25   0.11     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.45   0.26   0.54     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.33   0.25   0.40     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.05   0.04   0.07     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6    -0.02  -0.08   0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    18   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.04  -0.08  -0.02
    19   1    -0.01  -0.04   0.01     0.00   0.00   0.00     0.10   0.63  -0.15
    20   1    -0.05  -0.06  -0.11     0.00   0.00   0.00     0.25   0.33   0.58
    21   1    -0.06   0.00   0.07     0.00   0.00   0.00     0.12  -0.01  -0.14
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.20   0.93  -0.23     0.00   0.00   0.00     0.03   0.14  -0.03
    24   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3241.5123              3249.4243              3606.1380
 Red. masses --      1.1039                 1.1030                 1.0563
 Frc consts  --      6.8341                 6.8618                 8.0933
 IR Inten    --      7.9114                11.2128                48.0968
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.06  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.39   0.66  -0.33     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.04  -0.04  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.29   0.23   0.39     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.06
     8   1    -0.04   0.03   0.05     0.00   0.00   0.00     0.00   0.01   0.01
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.31  -0.32   0.03
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.39   0.12   0.79
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.04   0.00  -0.08     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.03  -0.21   0.03     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.16   0.20   0.33     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.60  -0.04   0.64     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.01  -0.04   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.01
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3613.9632              3687.0773              3700.8735
 Red. masses --      1.0534                 1.0918                 1.0896
 Frc consts  --      8.1064                 8.7453                 8.7926
 IR Inten    --     37.2741                56.7696                69.5247
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.05  -0.02
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
     9   1    -0.01   0.01   0.00     0.01  -0.01   0.00    -0.60   0.66  -0.08
    10   1     0.01   0.00  -0.03     0.00   0.00   0.00    -0.19   0.04   0.39
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.01  -0.02   0.06    -0.01  -0.08  -0.02     0.00   0.00   0.00
    23   1     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    24   1    -0.01   0.70  -0.40    -0.02   0.50  -0.30     0.00   0.01  -0.01
    25   1    -0.13  -0.44  -0.37     0.20   0.58   0.52     0.00   0.01   0.01
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3899.6179              3901.9922              3934.6974
 Red. masses --      1.0653                 1.0501                 1.0670
 Frc consts  --      9.5447                 9.4199                 9.7326
 IR Inten    --    203.7916               302.9123               279.2128
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.06  -0.01
    12   1     0.00   0.00   0.00     0.01   0.02   0.00     0.42   0.90   0.09
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8    -0.03  -0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.44   0.34   0.83    -0.03  -0.02  -0.06     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.05  -0.02   0.02     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.03   0.00     0.12   0.42  -0.04     0.00   0.02   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    34   1    -0.06  -0.01  -0.02    -0.85  -0.13  -0.26     0.03   0.00   0.01
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3946.7543              3990.0883              4044.1260
 Red. masses --      1.0453                 1.0768                 1.0829
 Frc consts  --      9.5934                10.1004                10.4350
 IR Inten    --     69.6212               254.7194               186.8312
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.01   0.01   0.00     0.01   0.03   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.04   0.06   0.00     0.00   0.00   0.00
    30   8     0.00   0.04   0.03     0.00   0.00   0.00     0.05  -0.03   0.04
    31   1     0.00   0.00   0.00    -0.18  -0.88   0.11     0.00   0.00   0.00
    32   1     0.42  -0.57   0.08     0.00   0.00   0.00    -0.40   0.57  -0.05
    33   1    -0.40  -0.06  -0.57     0.00   0.00   0.00    -0.39  -0.09  -0.59
    34   1     0.01   0.00   0.00    -0.40  -0.03  -0.13     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number 29 and mass  62.92960
 Atom    15 has atomic number 17 and mass  34.96885
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  8 and mass  15.99491
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  8 and mass  15.99491
 Atom    29 has atomic number  8 and mass  15.99491
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  1 and mass   1.00783
 Molecular mass:   312.01494 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3862.677456152.924167331.56930
           X            0.99986   0.01589   0.00530
           Y           -0.01583   0.99982  -0.01091
           Z           -0.00547   0.01083   0.99993
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02242     0.01408     0.01181
 Rotational constants (GHZ):           0.46723     0.29331     0.24616
 Zero-point vibrational energy     741118.9 (Joules/Mol)
                                  177.13168 (Kcal/Mol)
 Warning -- explicit consideration of  38 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     27.88    46.38    63.30    76.69    79.22
          (Kelvin)             87.60    95.23   112.98   145.75   151.65
                              166.14   177.13   194.67   210.67   233.28
                              246.79   259.64   269.78   285.90   325.53
                              346.06   351.00   388.41   421.09   423.40
                              433.66   445.57   480.89   521.15   542.37
                              643.58   674.31   724.42   745.32   756.92
                              774.90   807.74   858.76   910.95   919.14
                              968.01  1027.77  1105.15  1139.89  1225.47
                             1247.18  1405.43  1411.67  1546.16  1550.03
                             1587.73  1617.62  1695.02  1718.21  1783.36
                             1801.65  1807.00  1821.32  1876.64  1887.33
                             1980.54  1983.59  2067.64  2072.03  2122.24
                             2132.00  2161.63  2166.43  2222.34  2230.41
                             2241.51  2244.26  2418.44  2433.59  2471.39
                             2473.19  2606.48  2652.20  4528.27  4529.83
                             4556.04  4570.24  4636.87  4641.81  4663.81
                             4675.19  5188.42  5199.68  5304.88  5324.72
                             5610.67  5614.09  5661.14  5678.49  5740.84
                             5818.59
 
 Zero-point correction=                           0.282277 (Hartree/Particle)
 Thermal correction to Energy=                    0.306499
 Thermal correction to Enthalpy=                  0.307443
 Thermal correction to Gibbs Free Energy=         0.225780
 Sum of electronic and zero-point Energies=          -2900.122062
 Sum of electronic and thermal Energies=             -2900.097840
 Sum of electronic and thermal Enthalpies=           -2900.096896
 Sum of electronic and thermal Free Energies=        -2900.178559
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  192.331             81.382            171.874
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.110
 Rotational               0.889              2.981             33.521
 Vibrational            190.553             75.420             93.866
 Vibration     1          0.593              1.986              6.697
 Vibration     2          0.594              1.983              5.687
 Vibration     3          0.595              1.980              5.071
 Vibration     4          0.596              1.976              4.691
 Vibration     5          0.596              1.976              4.627
 Vibration     6          0.597              1.973              4.428
 Vibration     7          0.598              1.970              4.264
 Vibration     8          0.600              1.964              3.927
 Vibration     9          0.604              1.948              3.429
 Vibration    10          0.605              1.945              3.352
 Vibration    11          0.608              1.937              3.175
 Vibration    12          0.610              1.930              3.051
 Vibration    13          0.613              1.918              2.869
 Vibration    14          0.617              1.907              2.718
 Vibration    15          0.622              1.889              2.525
 Vibration    16          0.626              1.878              2.419
 Vibration    17          0.629              1.866              2.324
 Vibration    18          0.632              1.857              2.252
 Vibration    19          0.637              1.842              2.145
 Vibration    20          0.650              1.801              1.908
 Vibration    21          0.658              1.778              1.799
 Vibration    22          0.659              1.773              1.774
 Vibration    23          0.674              1.729              1.596
 Vibration    24          0.688              1.687              1.458
 Vibration    25          0.689              1.684              1.449
 Vibration    26          0.693              1.671              1.409
 Vibration    27          0.699              1.655              1.364
 Vibration    28          0.716              1.607              1.240
 Vibration    29          0.736              1.550              1.113
 Vibration    30          0.748              1.519              1.051
 Vibration    31          0.806              1.367              0.804
 Vibration    32          0.826              1.320              0.741
 Vibration    33          0.859              1.242              0.649
 Vibration    34          0.873              1.210              0.615
 Vibration    35          0.881              1.192              0.596
 Vibration    36          0.894              1.165              0.568
 Vibration    37          0.917              1.115              0.521
 Vibration    38          0.955              1.038              0.455
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.140844-103       -103.851261       -239.126366
 Total V=0       0.970519D+26         25.987004         59.837288
 Vib (Bot)       0.687956-119       -119.162439       -274.381657
 Vib (Bot)    1  0.106914D+02          1.029035          2.369440
 Vib (Bot)    2  0.642143D+01          0.807632          1.859641
 Vib (Bot)    3  0.470135D+01          0.672222          1.547849
 Vib (Bot)    4  0.387694D+01          0.588489          1.355046
 Vib (Bot)    5  0.375250D+01          0.574321          1.322423
 Vib (Bot)    6  0.339143D+01          0.530383          1.221252
 Vib (Bot)    7  0.311742D+01          0.493795          1.137006
 Vib (Bot)    8  0.262318D+01          0.418828          0.964388
 Vib (Bot)    9  0.202537D+01          0.306505          0.705753
 Vib (Bot)   10  0.194494D+01          0.288907          0.665233
 Vib (Bot)   11  0.177162D+01          0.248370          0.571892
 Vib (Bot)   12  0.165872D+01          0.219773          0.506047
 Vib (Bot)   13  0.150473D+01          0.177459          0.408615
 Vib (Bot)   14  0.138622D+01          0.141831          0.326577
 Vib (Bot)   15  0.124608D+01          0.095545          0.220000
 Vib (Bot)   16  0.117431D+01          0.069783          0.160681
 Vib (Bot)   17  0.111281D+01          0.046420          0.106886
 Vib (Bot)   18  0.106834D+01          0.028708          0.066103
 Vib (Bot)   19  0.100392D+01          0.001700          0.003915
 Vib (Bot)   20  0.871931D+00         -0.059518         -0.137045
 Vib (Bot)   21  0.815021D+00         -0.088831         -0.204541
 Vib (Bot)   22  0.802295D+00         -0.095666         -0.220279
 Vib (Bot)   23  0.715916D+00         -0.145138         -0.334193
 Vib (Bot)   24  0.652449D+00         -0.185454         -0.427023
 Vib (Bot)   25  0.648310D+00         -0.188217         -0.433386
 Vib (Bot)   26  0.630452D+00         -0.200348         -0.461318
 Vib (Bot)   27  0.610705D+00         -0.214169         -0.493142
 Vib (Bot)   28  0.557567D+00         -0.253703         -0.584172
 Vib (Bot)   29  0.505271D+00         -0.296475         -0.682660
 Vib (Bot)   30  0.480644D+00         -0.318176         -0.732628
 Vib (Bot)   31  0.384209D+00         -0.415432         -0.956568
 Vib (Bot)   32  0.360306D+00         -0.443329         -1.020802
 Vib (Bot)   33  0.325406D+00         -0.487575         -1.122682
 Vib (Bot)   34  0.312158D+00         -0.505625         -1.164245
 Vib (Bot)   35  0.305103D+00         -0.515554         -1.187106
 Vib (Bot)   36  0.294567D+00         -0.530816         -1.222250
 Vib (Bot)   37  0.276462D+00         -0.558365         -1.285683
 Vib (Bot)   38  0.250978D+00         -0.600364         -1.382390
 Vib (V=0)       0.474052D+11         10.675826         24.581998
 Vib (V=0)    1  0.112031D+02          1.049338          2.416190
 Vib (V=0)    2  0.694087D+01          0.841414          1.937427
 Vib (V=0)    3  0.522786D+01          0.718324          1.654002
 Vib (V=0)    4  0.440905D+01          0.644345          1.483659
 Vib (V=0)    5  0.428567D+01          0.632019          1.455277
 Vib (V=0)    6  0.392809D+01          0.594181          1.368153
 Vib (V=0)    7  0.365726D+01          0.563156          1.296715
 Vib (V=0)    8  0.317041D+01          0.501115          1.153861
 Vib (V=0)    9  0.258618D+01          0.412658          0.950180
 Vib (V=0)   10  0.250819D+01          0.399360          0.919560
 Vib (V=0)   11  0.234082D+01          0.369368          0.850502
 Vib (V=0)   12  0.223244D+01          0.348780          0.803096
 Vib (V=0)   13  0.208563D+01          0.319237          0.735071
 Vib (V=0)   14  0.197363D+01          0.295266          0.679876
 Vib (V=0)   15  0.184265D+01          0.265443          0.611204
 Vib (V=0)   16  0.177632D+01          0.249522          0.574546
 Vib (V=0)   17  0.171998D+01          0.235522          0.542310
 Vib (V=0)   18  0.167955D+01          0.225194          0.518527
 Vib (V=0)   19  0.162154D+01          0.209929          0.483379
 Vib (V=0)   20  0.150512D+01          0.177571          0.408872
 Vib (V=0)   21  0.145617D+01          0.163212          0.375809
 Vib (V=0)   22  0.144535D+01          0.159972          0.368348
 Vib (V=0)   23  0.137323D+01          0.137744          0.317167
 Vib (V=0)   24  0.132200D+01          0.121232          0.279148
 Vib (V=0)   25  0.131872D+01          0.120153          0.276663
 Vib (V=0)   26  0.130465D+01          0.115496          0.265939
 Vib (V=0)   27  0.128928D+01          0.110347          0.254083
 Vib (V=0)   28  0.124892D+01          0.096535          0.222279
 Vib (V=0)   29  0.121084D+01          0.083088          0.191318
 Vib (V=0)   30  0.119356D+01          0.076842          0.176936
 Vib (V=0)   31  0.113057D+01          0.053297          0.122721
 Vib (V=0)   32  0.111630D+01          0.047779          0.110016
 Vib (V=0)   33  0.109656D+01          0.040034          0.092182
 Vib (V=0)   34  0.108944D+01          0.037204          0.085666
 Vib (V=0)   35  0.108574D+01          0.035725          0.082259
 Vib (V=0)   36  0.108032D+01          0.033552          0.077256
 Vib (V=0)   37  0.107134D+01          0.029928          0.068912
 Vib (V=0)   38  0.105946D+01          0.025083          0.057755
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.216630D+09          8.335718         19.193701
 Rotational      0.472531D+07          6.674430         15.368443
 
                                                     Alanine_SS_Cis_Neu_CuCl_H2O
                                                             IR Spectrum
 
     433333     3333       33333333                    111111111111111111111111111111                                                
     099999     7666       22221111                    8877665555554444333322221111009988777666555555443333322222211111111111        
     494300     0810       44227644                    411198655400874377106553972077876596173396321064763109974429887643210076655431
     407520     1746       92636787                    329811080562250797246629484475177228439371968497724014304169802265355196153429
 
     XXXXXX     XXXX       XXXXXXXX                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XXXXXX     X                                      XXX XX  X X   XX   XXXXXXX X       XX  XXX    XX  X        X                  
     XX XXX                                            XXX XX    X   XX     XX  X X        X    X    X   X                           
     XX XXX                                            XX  XX        X      XX  X X        X         X   X                           
     XX XXX                                            XX  X                XX  X X                  X   X                           
      X XX                                             XX  X                    X                    X   X                           
        XX                                             XX  X                    X                    X   X                           
         X                                             XX  X                                         X   X                           
                                                       XX                                            X   X                           
                                                       XX                                                                            
                                                       XX                                                                            
                                                       XX                                                                            
                                                       XX                                                                            
                                                       XX                                                                            
                                                       XX                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002022   -0.000003525   -0.000009497
      2        6           0.000004551   -0.000002761   -0.000007761
      3        6           0.000005137   -0.000004891   -0.000014870
      4        1           0.000006133   -0.000005793   -0.000013589
      5        1           0.000007989   -0.000006313   -0.000016934
      6        1           0.000000780   -0.000005968   -0.000016796
      7        7           0.000000965   -0.000001904   -0.000004869
      8        1           0.000008408   -0.000002871   -0.000006481
      9        1           0.000003396   -0.000001192   -0.000002855
     10        1          -0.000003223   -0.000001457   -0.000007094
     11        8           0.000003566   -0.000005033   -0.000012879
     12        1           0.000006289   -0.000005608   -0.000015963
     13        8          -0.000002037   -0.000002488   -0.000006233
     14       29          -0.000003103    0.000000645    0.000000777
     15       17          -0.000007667    0.000002314    0.000005763
     16        6           0.000006456    0.000002889    0.000009278
     17        6           0.000000702    0.000003734    0.000011643
     18        6           0.000001597    0.000005055    0.000015827
     19        1           0.000004089    0.000004541    0.000014080
     20        1          -0.000002259    0.000005956    0.000017736
     21        1           0.000004420    0.000006073    0.000019509
     22        7          -0.000003818    0.000002596    0.000006936
     23        1          -0.000001716    0.000004669    0.000014055
     24        1          -0.000002822    0.000003252    0.000006439
     25        1          -0.000007519    0.000003431    0.000008534
     26        8           0.000010162    0.000003555    0.000013497
     27        1           0.000013451    0.000002778    0.000011702
     28        8           0.000006567    0.000000775    0.000004900
     29        8          -0.000007544   -0.000000585   -0.000004692
     30        8          -0.000012075   -0.000000592   -0.000004492
     31        1          -0.000005221   -0.000001588   -0.000006567
     32        1          -0.000014494   -0.000000383   -0.000005689
     33        1          -0.000014844    0.000000374   -0.000002163
     34        1          -0.000008338    0.000000317   -0.000001251
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019509 RMS     0.000007660
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu May 27 05:45:34 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0314\Freq\UBHandHLYP\6-31++G(d,p)\C6H18Cl1Cu1N2O6(1+,
 2)\ACF6\27-May-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_SS_Cis_N
 eu_CuCl_H2O\\1,2\C,-2.1700623454,0.6526426313,-0.9988311813\C,-2.18331
 85059,-0.8604061337,-1.0497458217\C,-3.5751482389,-1.4800064678,-1.005
 1099563\H,-3.4763549926,-2.5597369029,-0.9977056471\H,-4.1632297547,-1
 .2252213846,-1.8817032847\H,-4.118405065,-1.1742921671,-0.1162285793\N
 ,-1.30123074,-1.326665918,0.0256789126\H,-1.7041444712,-1.1128524231,-
 1.99423156\H,-0.9506989048,-2.2426747711,-0.2099865809\H,-1.8225049831
 ,-1.4261390934,0.8878028711\O,-3.0505823329,1.3428476057,-1.6632062203
 \H,-3.692957355,0.8052561215,-2.131932059\O,-1.3160805844,1.2529009894
 ,-0.36520508\Cu,0.1579474669,0.0733529346,0.4587970431\Cl,1.520179431,
 1.8705691095,0.9015872834\C,2.2314026039,-1.0123239699,-1.4115053619\C
 ,2.7693645716,-1.254150416,-0.0169844537\C,3.6458895296,-2.4940864079,
 0.0918051764\H,3.0881013847,-3.3925082284,-0.1576906787\H,4.0146133308
 ,-2.5857301653,1.1079672653\H,4.4955006828,-2.4193533074,-0.5759987377
 \N,1.6445754814,-1.2597062459,0.9336225774\H,3.3641519943,-0.370878810
 6,0.2041003791\H,1.2778740705,-2.1986592981,1.0170141608\H,1.998977641
 3,-1.0226802827,1.8493443465\O,3.1135861514,-1.2521077933,-2.355742558
 7\H,2.7401291113,-1.0330782195,-3.2153792627\O,1.1181463589,-0.5966009
 978,-1.6393469339\O,-0.7775753417,4.1313156426,0.1478903097\O,-1.00042
 56377,0.1251875769,2.5526330861\H,-1.2713088797,3.3713849094,-0.161578
 2198\H,-1.2267252591,1.0116993824,2.8330168518\H,-0.6196787172,-0.3008
 985647,3.3200514062\H,0.0413852989,3.7400230658,0.4600935081\\Version=
 ES64L-G09RevD.01\State=2-A\HF=-2900.4043388\S2=0.752745\S2-1=0.\S2A=0.
 750006\RMSD=2.974e-09\RMSF=7.660e-06\ZeroPoint=0.2822773\Thermal=0.306
 4987\Dipole=-2.298533,-7.1585085,-0.0310166\DipoleDeriv=1.9892181,-0.0
 462343,1.0764248,0.0754833,1.5300102,0.0322527,1.1767586,0.0222437,1.3
 07976,0.4204317,-0.0118246,0.115536,-0.1747643,0.0492473,-0.2035661,0.
 2539778,-0.1903949,0.340877,0.0026881,0.0464355,-0.0465293,0.0104384,-
 0.0234348,0.0217509,-0.0891745,0.0180353,0.0621721,0.0551256,0.0358768
 ,-0.0006503,-0.005948,-0.0881008,-0.0015928,0.0207502,0.0180464,0.1183
 554,-0.0261562,0.0022243,-0.0741649,0.0404017,0.0722654,0.1010257,-0.0
 947634,0.0783957,-0.0569525,0.020905,-0.0232382,0.0264039,0.0144908,0.
 0695369,-0.0804245,0.0944797,-0.0459175,-0.0518896,-0.9125876,-0.14368
 59,-0.2103837,-0.2155033,-0.586774,0.0078884,-0.3025762,0.003697,-0.56
 18081,0.0534648,0.0037571,0.0356019,-0.0061506,0.050714,0.0078873,0.01
 50133,0.0619379,0.0282955,0.3321428,-0.0123757,-0.0265223,0.0562337,0.
 2081182,0.0016881,-0.0228253,-0.0042479,0.1885056,0.2050479,0.0458743,
 0.064716,0.0535873,0.2739114,0.0698471,-0.0014907,0.0380861,0.3014575,
 -1.3022556,0.2206631,-0.59319,0.531063,-0.7319633,0.4089562,-0.6465955
 ,0.1842054,-0.8996244,0.5062667,-0.022025,0.0564549,-0.016231,0.404031
 5,-0.0517685,0.0632566,-0.0527133,0.4765501,-1.5857735,-0.1491913,-0.7
 262446,-0.4154852,-1.1260771,-0.2730247,-0.7583816,-0.1614194,-0.96712
 39,2.2688679,0.1421024,0.1890269,0.0100941,1.759748,0.1427529,0.112397
 7,0.1984182,1.5707758,-0.8950249,-0.2063135,-0.083939,-0.1702852,-1.18
 32132,-0.1125042,-0.055618,-0.1012313,-0.703361,2.235796,-0.6408197,-0
 .4420544,-0.5716025,0.6287829,0.0988454,-0.2863273,0.0275052,1.7410694
 ,0.3708513,-0.1114924,-0.3347274,0.0155662,0.2033844,-0.0752895,-0.393
 4942,0.0946705,0.2833764,0.004819,0.0543949,0.099978,0.028504,0.105170
 7,-0.0276762,0.0687071,-0.0114977,0.0079208,-0.0234364,-0.1171365,-0.0
 403186,-0.0318274,-0.077991,-0.0216807,-0.0421206,-0.04087,0.08847,0.0
 750483,0.027087,-0.0598749,0.0349849,0.0521082,-0.0045622,-0.0908871,0
 .0315502,-0.1100629,-0.0355475,0.0286642,0.0900689,0.0145805,0.0498004
 ,0.0184411,0.1126361,-0.000396,0.0477258,-0.8693311,0.326835,0.1395342
 ,0.2831775,-0.5958206,0.0393239,0.1117439,0.0277375,-0.5983708,0.08079
 92,-0.0304039,0.0385163,-0.0352333,0.0217805,0.0314271,-0.0081361,0.00
 51078,0.0274055,0.285906,0.0168806,0.0309867,-0.056537,0.1539051,-0.01
 24565,0.0386915,-0.0427355,0.2264646,0.2056583,-0.0522454,-0.0311796,-
 0.0401202,0.3111352,0.047825,0.0156398,-0.0047,0.2305581,-1.0372133,0.
 1879027,0.466867,0.1308924,-0.5084136,-0.0832227,0.7827682,-0.2189572,
 -1.3268099,0.3327449,0.0428645,-0.0481044,0.0466983,0.4157554,0.017021
 9,-0.0705214,0.0213801,0.4899823,-1.7254758,0.4625173,0.1625717,0.4404
 981,-0.6813423,-0.0909038,-0.137631,0.069637,-1.0085636,-0.8496448,0.0
 430143,0.0064349,0.0019017,-0.7855134,0.0050683,0.0001844,0.0273504,-0
 .8481797,-0.8653978,-0.0357323,0.1703546,-0.0372718,-0.6961419,0.04228
 08,0.1586793,0.0281353,-0.8501834,0.3917221,0.0214732,-0.0062198,0.037
 4682,0.4940269,0.0306269,-0.0024633,0.0226506,0.4044832,0.4336864,0.00
 74517,-0.033144,0.0001107,0.3556565,-0.027227,-0.0109016,-0.0368655,0.
 3338224,0.4016753,0.0174457,-0.027862,0.0197776,0.3886036,-0.0415763,-
 0.0328799,-0.0189504,0.3123842,0.4549792,-0.1307459,0.0156323,-0.06899
 28,0.4870934,-0.0174341,0.0211036,-0.0478936,0.394302\Polar=189.760166
 8,-1.5463723,171.8765954,12.2547211,3.31273,163.4363375\PG=C01 [X(C6H1
 8Cl1Cu1N2O6)]\NImag=0\\0.72416881,0.09596853,0.75255782,0.34720846,0.0
 6737883,0.51288510,-0.09356637,0.00481965,0.01410408,0.54678421,-0.007
 50488,-0.19589374,-0.00651263,-0.00543540,0.52665096,0.01096345,0.0127
 5375,-0.09584618,-0.03117366,0.01458626,0.60584519,0.00439532,-0.01542
 830,-0.00133087,-0.18204949,-0.03643601,0.00778853,0.52730928,-0.03458
 754,-0.01446998,0.00496108,-0.04735721,-0.10545719,0.00593683,-0.04830
 581,0.60037404,-0.00105555,-0.00621764,-0.00019421,0.01543377,0.008115
 36,-0.08751245,0.00401441,0.00292019,0.62700115,-0.00747893,0.00216967
 ,0.00041866,-0.00014295,-0.03727534,0.00096211,-0.05270857,0.03335376,
 0.00026603,0.05919340,-0.00165044,0.00253893,0.00110802,0.00112590,-0.
 01446515,0.00066558,0.02879706,-0.33959521,0.00131412,-0.02938304,0.36
 426173,-0.00056101,0.00064633,-0.00010313,-0.00188783,0.00086952,-0.00
 098149,0.00184578,0.00170355,-0.05035982,0.00037693,-0.00176864,0.0486
 3682,-0.00117034,0.00134492,-0.00134953,-0.01254282,0.01069186,-0.0245
 9561,-0.13298148,0.03434928,-0.12056030,-0.00162568,0.00084399,-0.0019
 7123,0.14110141,-0.00006707,0.00012524,-0.00094125,-0.00699502,0.00295
 399,-0.01366553,0.03548933,-0.06696643,0.05588214,0.01870327,-0.006395
 06,0.02869059,-0.03734283,0.07034305,-0.00175162,0.00127869,-0.0007526
 4,0.00285851,-0.00238357,0.00275547,-0.12320995,0.05658787,-0.23906298
 ,0.00062756,-0.00003355,-0.00008132,0.13467715,-0.06173054,0.25266905,
 0.00030642,0.00258804,0.00084487,-0.01713067,0.00744072,0.02649760,-0.
 12133693,0.04057319,0.11299661,-0.00153952,0.00059329,0.00161407,0.010
 99394,-0.00661917,-0.01524966,0.13211278,-0.00050850,0.00131710,0.0015
 7581,-0.00976781,0.00312547,0.01497820,0.04120401,-0.07744297,-0.06956
 064,0.01628646,-0.00678550,-0.02860977,-0.00546344,0.00207247,0.007629
 09,-0.04053595,0.07829469,0.00107927,-0.00060469,0.00071866,-0.0020796
 2,0.00128067,0.00003221,0.11486968,-0.06784171,-0.24554818,-0.00187571
 ,0.00057552,0.00186736,0.01383792,-0.00826885,-0.01969910,-0.12576171,
 0.07410205,0.26052913,-0.01076139,0.01023983,-0.01080481,-0.13452112,0
 .01521477,-0.03561362,-0.02724542,0.01487417,-0.03758916,0.00309079,0.
 00141355,0.00027556,-0.00832922,-0.00289429,0.00090217,0.00230743,0.00
 117378,0.00038902,0.44780646,0.02191762,-0.02318764,0.02972686,0.04251
 919,-0.10347077,0.03790241,-0.00757047,0.00625381,-0.01057955,0.000819
 95,0.00182250,-0.00041770,-0.00383614,0.00007737,0.00027568,-0.0000999
 4,-0.00023106,0.00018373,-0.15827260,0.61763932,-0.00377870,0.00359907
 ,-0.00489624,-0.05893575,0.01181035,-0.16644728,-0.00841057,0.00245726
 ,-0.00734994,0.00122244,0.00025882,0.00035755,-0.00190791,-0.00027307,
 0.00135001,0.00049839,0.00018307,0.00197296,-0.12948390,0.00470667,0.6
 3899701,-0.00011920,0.00061488,0.00038829,-0.10419499,0.03320555,0.111
 50445,-0.01754091,0.00755574,0.02687726,0.00172213,0.00011859,-0.00035
 046,0.00118950,0.00067081,-0.00037070,-0.00475980,-0.00335447,-0.00051
 804,0.00850279,-0.00400077,-0.02528191,0.11684597,0.01913245,-0.007049
 31,-0.03730124,0.03510044,-0.07525817,-0.06721497,-0.00812684,0.005514
 89,0.01424909,0.00075036,0.00063893,0.00048240,0.00070871,0.00073063,-
 0.00049764,-0.00328580,-0.00078729,0.00010260,-0.00440028,0.00270004,0
 .01711893,-0.03532336,0.07928827,0.00021540,-0.00795189,-0.00165285,0.
 10314842,-0.05338375,-0.25493546,-0.00003424,0.00010813,0.00189913,-0.
 00013551,0.00009750,-0.00003133,0.00014357,-0.00003308,0.00067370,-0.0
 0048000,-0.00019666,0.00114080,0.00760170,-0.00365451,-0.02889130,-0.1
 0890522,0.06174952,0.28282760,-0.00292839,-0.00172189,-0.00312554,-0.0
 1116331,0.02269452,0.00339342,0.00001140,0.00113777,0.00017599,-0.0007
 7894,-0.00110876,-0.00034161,0.00022469,-0.00058943,-0.00019388,0.0001
 4347,-0.00005061,-0.00006398,-0.08230532,0.11233850,0.03055819,0.00138
 525,-0.00050531,0.00083511,0.09882094,0.00063854,-0.00106832,0.0014253
 4,-0.00003346,-0.00957229,-0.00306579,-0.00036568,0.00102268,-0.000570
 33,-0.00028932,-0.00058722,-0.00031772,-0.00026898,-0.00010201,-0.0000
 3630,0.00003280,-0.00005210,0.00003233,0.14992803,-0.39075192,-0.08913
 805,-0.00038579,0.00079174,-0.00016064,-0.14707616,0.40012438,-0.00514
 652,0.00071920,-0.00497780,-0.01201043,0.03090436,0.00556406,0.0005140
 4,0.00037424,-0.00025810,-0.00033916,-0.00076992,0.00014322,0.00001610
 ,-0.00016643,-0.00007959,0.00004000,-0.00002711,0.00000054,0.04029654,
 -0.08968808,-0.08813599,-0.00002130,0.00110698,0.00091767,-0.03441128,
 0.09058781,0.09323791,0.00040598,-0.00135454,-0.00042764,0.01301736,0.
 00250678,-0.02788286,0.00222412,-0.00066292,-0.00164905,-0.00010202,-0
 .00023631,-0.00003252,-0.00011753,-0.00002931,0.00049656,-0.00082904,0
 .00064944,0.00028363,-0.16612221,-0.00164368,0.19631099,-0.00272913,0.
 00222143,-0.00422864,-0.00850223,-0.00549014,0.01096292,0.16980093,0.0
 0034245,0.00027249,0.00359983,-0.00831323,-0.00201838,0.00931972,-0.00
 048072,0.00026880,-0.00051042,-0.00003649,-0.00013510,-0.00036696,0.00
 004420,-0.00026384,0.00007029,0.00060932,0.00004530,-0.00011118,-0.013
 39296,-0.06050951,0.05547122,0.00100841,-0.00025718,0.00102204,0.02104
 132,0.00562052,-0.03491789,0.00495123,0.05850868,-0.00048113,0.0000866
 8,-0.00061635,0.01262293,0.00405999,-0.02506286,0.00106929,-0.00086202
 ,0.00244978,-0.00048918,-0.00034952,-0.00021551,0.00081875,0.00015496,
 0.00053189,-0.00112910,-0.00026055,-0.00044919,0.16686849,0.03060835,-
 0.32735971,-0.00302876,0.00249530,-0.00179062,0.00428325,0.00233412,-0
 .00566078,-0.18092088,-0.03895903,0.35542781,-0.20630361,0.14132625,-0
 .11199824,0.00179195,0.00424546,-0.01226837,-0.00244580,-0.00065599,-0
 .00090463,0.00136777,0.00020805,0.00082825,0.00143662,0.00018420,0.001
 39316,0.00024163,0.00035148,-0.00039187,0.00203758,0.00432390,-0.00007
 563,0.00007439,-0.00192286,-0.00094394,0.00042342,0.00022032,-0.000539
 44,-0.00061729,0.00000125,0.00017504,0.52895905,0.07877887,-0.24925843
 ,0.06188799,0.02708669,-0.00789992,0.02058338,0.00185839,-0.00030884,-
 0.00031438,-0.00047100,-0.00027800,0.00034092,0.00020858,-0.00119626,0
 .00091240,-0.00047982,0.00010620,0.00047770,0.00316515,-0.01014072,-0.
 00006246,0.00037879,-0.00121217,0.00083870,0.00072399,-0.00030133,0.00
 280235,0.00057914,-0.00033812,-0.00029045,0.06472224,0.44769096,-0.109
 99256,0.10700167,-0.14345410,-0.01224236,0.00368107,0.01321136,-0.0018
 9121,-0.00214880,-0.00100154,0.00018320,0.00001399,0.00035875,0.000854
 30,0.00045593,0.00044421,0.00042519,-0.00027004,-0.00006017,-0.0005532
 5,0.00240475,0.00121139,-0.00033526,0.00463061,-0.00073226,0.00026181,
 -0.00004625,-0.00035747,-0.00006953,-0.00051100,0.00031222,0.36593823,
 0.04005429,0.30396321,-0.02925333,-0.01966932,-0.01584622,-0.00007486,
 0.00189991,0.00051316,0.00094712,0.00025614,0.00094908,-0.00062266,-0.
 00012378,-0.00020522,0.00079589,-0.00086801,-0.00061495,-0.00009348,-0
 .00015212,0.00027316,0.00030009,-0.00156027,0.00057690,-0.00027985,0.0
 0048538,0.00019976,0.00010670,-0.00006111,0.00040897,0.00019883,-0.000
 08837,0.00003704,-0.24540674,-0.16984909,-0.17176565,0.26962552,0.0182
 7467,0.01803120,0.01376495,0.00365877,-0.00159765,0.00195051,0.0018205
 1,0.00021446,0.00298207,-0.00078891,0.00035860,-0.00140670,-0.00205302
 ,-0.00203103,-0.00184626,-0.00020426,0.00002074,-0.00032132,-0.0011992
 6,-0.00021306,-0.00062517,0.00029233,-0.00039437,0.00014166,0.00003396
 ,-0.00002333,-0.00004486,0.00009266,0.00010991,0.00016223,-0.21296508,
 -0.21754021,-0.15477509,0.18532332,0.20296621,-0.01604894,-0.01533934,
 -0.01958948,0.00007758,0.00140611,-0.00196958,0.00092541,-0.00014873,-
 0.00011751,0.00024633,-0.00032731,0.00019107,-0.00026165,-0.00045545,0
 .00097912,-0.00005236,0.00048634,-0.00049946,0.00088334,-0.00099758,0.
 00011534,0.00025776,-0.00057084,0.00014534,0.00004363,-0.00002805,0.00
 029416,0.00001180,0.00001770,-0.00011323,-0.17128812,-0.12202912,-0.13
 471041,0.18919403,0.13447571,0.14946943,-0.35682159,-0.21894514,-0.202
 56966,0.00268732,-0.00926514,-0.02510992,0.00203317,-0.00100073,0.0008
 1689,-0.00063488,-0.00069317,0.00052724,0.00068377,0.00051368,0.000413
 63,-0.00048847,0.00027721,0.00015153,0.00499014,0.01102672,0.00154065,
 -0.00104607,-0.00546261,0.00181084,0.00116766,0.00049866,0.00040130,0.
 00025847,0.00007169,0.00065531,-0.08885679,-0.00413136,-0.07542238,0.0
 0425865,0.00780202,-0.00329497,0.45680032,-0.19835142,-0.29227277,-0.1
 4725040,-0.03304517,-0.02191602,-0.02661430,0.00599849,-0.00752144,-0.
 00002992,-0.00338927,-0.00115213,0.00022095,-0.00036090,0.00043448,-0.
 00036449,-0.00054246,0.00026391,0.00053451,-0.00241258,-0.01153251,-0.
 00120829,-0.00074820,-0.00411618,0.00096200,-0.00201907,-0.00034839,-0
 .00006381,0.00001122,-0.00032446,-0.00036003,0.00550007,0.04175192,0.0
 0412282,0.00465179,-0.00078338,0.00385524,0.21511999,0.32694658,-0.204
 78111,-0.16196049,-0.23170942,-0.02356924,-0.00933358,0.00769551,0.004
 66245,-0.00489359,0.00081925,-0.00182208,-0.00093139,0.00027829,0.0004
 7079,0.00050818,0.00017095,-0.00034336,-0.00004841,0.00003475,0.002488
 70,0.00833681,0.00349770,0.00010857,0.00360480,0.00113872,0.00166735,0
 .00055481,0.00084550,-0.00040982,-0.00128707,0.00005350,-0.07383230,-0
 .00371088,-0.04352015,-0.00299861,0.00570351,0.00578625,0.30499991,0.1
 6119693,0.26673158,-0.02715335,-0.00056238,-0.01997129,-0.00928957,0.0
 0002714,-0.00629999,-0.00043749,-0.00008102,0.00086462,0.00027657,0.00
 015605,-0.00020386,0.00081988,-0.00012864,0.00011912,0.00016089,-0.000
 03156,-0.00027400,-0.02801141,-0.01228815,-0.00165250,0.00066880,0.000
 38446,0.00029094,0.00517560,0.00133111,0.00106877,-0.00609295,-0.00639
 253,0.00012106,0.01086579,-0.00424632,0.00743659,-0.00072826,-0.000279
 69,-0.00087371,-0.01247164,0.01173379,-0.00076590,0.14168561,0.0121847
 0,0.01101652,0.00989865,-0.00381430,0.00617857,-0.00895645,0.00191840,
 -0.00241198,0.00272354,-0.00057900,-0.00027664,-0.00008612,0.00132410,
 0.00031584,0.00014693,-0.00008326,0.00010821,-0.00016373,-0.01230779,-
 0.03341989,-0.00149331,0.00003381,-0.00086011,0.00061101,-0.00738282,-
 0.00568197,-0.00077366,-0.00268825,-0.00210000,0.00102625,-0.00701867,
 -0.00084271,-0.00572498,-0.00004435,0.00100699,-0.00022788,0.00749338,
 -0.02975470,0.00477170,0.00634281,0.13817476,-0.01835255,-0.00070299,-
 0.01205710,-0.00625152,-0.00423945,-0.00224284,-0.00086451,0.00074298,
 -0.00067321,0.00039570,0.00018172,-0.00007723,-0.00002172,-0.00016936,
 0.00012850,0.00015731,0.00004682,-0.00008546,-0.00478673,-0.00441932,-
 0.01558677,-0.00035461,-0.00023447,-0.00069870,-0.00190286,-0.00174994
 ,-0.00051149,0.00647920,0.00603147,0.00360778,0.00557120,-0.00214189,0
 .00578708,-0.00081876,-0.00033527,0.00010349,0.00308405,0.00497903,-0.
 00731884,0.02848763,0.00138354,0.06014775,0.00317531,0.00170243,0.0027
 6789,0.00006019,-0.00017712,0.00007006,0.00016998,-0.00004493,-0.00015
 160,-0.00006558,-0.00005580,0.00003742,-0.00009355,0.00002484,-0.00000
 320,-0.00002503,0.00001723,0.00003762,0.00072971,-0.00137566,-0.000531
 59,-0.00003827,-0.00010735,0.00003476,-0.00047419,-0.00009101,-0.00006
 100,0.00019881,0.00022987,-0.00007641,-0.00249988,0.00052999,-0.001986
 41,0.00015545,0.00016278,0.00006205,-0.01044709,-0.00298012,-0.0056013
 8,-0.02433871,-0.02005507,-0.00513659,0.03670686,0.00303390,0.00151867
 ,0.00239771,0.00018215,-0.00059793,0.00069916,0.00003283,0.00013774,-0
 .00032640,-0.00001783,-0.00003017,0.00004232,-0.00016854,-0.00000855,-
 0.00000184,-0.00001951,0.00000499,0.00004615,-0.00058043,0.00057143,-0
 .00035054,0.00000491,-0.00001304,0.00001402,0.00011494,0.00025633,0.00
 001025,0.00002171,0.00006677,-0.00024480,-0.00188613,0.00049212,-0.001
 48897,0.00012128,0.00008327,0.00006442,-0.00635096,0.00191384,-0.00370
 328,-0.01921239,-0.03523484,-0.00569534,0.02224782,0.05423520,0.001322
 99,0.00063281,0.00141673,0.00014359,0.00017528,-0.00002344,0.00009777,
 -0.00004602,-0.00000475,-0.00003344,-0.00002467,0.00001419,-0.00001721
 ,0.00001382,-0.00001007,-0.00000924,0.00000524,0.00001590,-0.00038050,
 -0.00038032,0.00188088,0.00001211,-0.00004028,0.00003455,0.00006504,0.
 00010032,0.00005421,-0.00036419,-0.00035512,-0.00028477,-0.00097720,0.
 00024597,-0.00090155,0.00010525,0.00007972,-0.00000869,-0.00508321,-0.
 00143851,-0.00138597,-0.00577868,-0.00652114,-0.00847563,0.00950075,0.
 00842564,0.00968456,-0.00347946,0.00091439,-0.00197400,-0.00119177,0.0
 0050345,-0.00082403,-0.00000378,-0.00038431,0.00008931,0.00001488,0.00
 005052,-0.00004708,0.00025590,0.00000594,0.00006277,0.00014062,0.00007
 412,-0.00007063,0.00318843,0.00102311,-0.00237516,-0.00081864,-0.00034
 678,-0.00053310,-0.00234106,-0.00179662,0.00100759,0.00096849,0.000319
 60,0.00082856,0.00162283,-0.00106424,0.00136416,-0.00027290,0.00002191
 ,-0.00015610,0.00333205,-0.00102377,0.00054702,-0.00943657,0.00652787,
 0.02238949,-0.00166157,-0.00322523,-0.00285563,0.93679873,0.00102900,-
 0.00044436,0.00057384,0.00040823,-0.00017873,0.00021562,-0.00000380,0.
 00014118,0.00003366,-0.00000908,-0.00001875,0.00001727,-0.00007926,-0.
 00000096,-0.00002572,-0.00006250,-0.00003714,0.00001995,-0.00126589,-0
 .00040637,0.00114903,0.00034956,0.00014961,0.00024808,0.00006028,0.000
 31842,-0.00020504,-0.00040578,-0.00016066,-0.00029875,-0.00051434,0.00
 036152,-0.00042061,0.00009325,-0.00001227,0.00005226,-0.00092531,0.000
 31055,-0.00013421,0.00446722,-0.00133571,-0.00789477,0.00046639,0.0009
 5180,0.00094293,-0.24825893,0.34862742,0.00046822,-0.00011230,0.000275
 44,-0.00013762,-0.00040033,0.00031521,-0.00006506,0.00013049,-0.000149
 96,0.00001156,-0.00000279,0.00001360,-0.00009375,-0.00001214,-0.000004
 34,-0.00001535,-0.00000560,0.00002347,-0.00042158,0.00003299,-0.001155
 07,0.00005672,0.00004878,0.00001678,0.00072241,0.00033346,0.00011594,0
 .00019411,0.00017828,-0.00005826,-0.00035390,0.00020737,-0.00024091,0.
 00004511,-0.00000595,0.00004592,-0.00032998,-0.00002707,-0.00049292,0.
 00867120,-0.00490494,-0.00070590,-0.00075580,0.00215424,0.00039736,0.0
 4548005,-0.04911771,0.70302001,-0.00025693,-0.00003186,-0.00033608,-0.
 00007215,0.00029002,-0.00046838,0.00004160,-0.00008024,0.00019663,-0.0
 0001401,-0.00000347,-0.00001348,0.00007847,0.00000929,0.00000311,-0.00
 001357,-0.00000723,-0.00001564,0.00065273,0.00054320,0.00038644,0.0000
 8644,0.00003320,0.00006817,-0.00049662,-0.00016732,-0.00010789,-0.0000
 4446,-0.00005753,0.00013280,0.00023741,-0.00015108,0.00019058,-0.00003
 799,0.00000311,-0.00002164,0.00040333,0.00003768,0.00002657,-0.0118837
 7,0.00613281,0.00049438,-0.00138316,-0.00112367,0.00040336,-0.09172674
 ,0.00032966,-0.02653456,0.55043342,-0.00024509,0.00001590,-0.00016134,
 0.00003865,0.00023958,-0.00009919,0.00003217,-0.00005827,0.00006942,-0
 .00000645,-0.00000119,-0.00000602,0.00004071,0.00000333,0.00000520,0.0
 0000448,0.00000048,-0.00000872,0.00059195,0.00034886,0.00058506,-0.000
 00185,-0.00001114,0.00000330,0.00019286,0.00001956,0.00010766,-0.00013
 030,-0.00009973,-0.00000514,0.00015837,-0.00007634,0.00009687,-0.00000
 630,0.00000265,-0.00002397,-0.00003038,-0.00001002,0.00036071,0.004100
 61,0.00088523,-0.00516297,0.00010262,-0.00119463,-0.00006248,0.0003094
 8,-0.10636836,0.01901646,0.04255980,0.59349335,0.00044572,-0.00015013,
 0.00036187,0.00001737,-0.00059871,0.00070443,-0.00009356,0.00016319,-0
 .00033116,0.00002417,0.00000408,0.00002128,-0.00014292,-0.00002062,-0.
 00000546,0.00000966,0.00000444,0.00002568,-0.00176655,-0.00036670,-0.0
 0136339,-0.00006562,-0.00001326,-0.00008343,0.00031197,0.00024097,0.00
 030669,0.00027124,0.00012813,-0.00007047,-0.00034522,0.00025467,-0.000
 22877,0.00004911,-0.00001810,0.00005317,-0.00010800,0.00005691,-0.0003
 3418,0.00410574,-0.00633946,0.00504017,0.00121145,0.00146969,-0.000016
 72,-0.04226215,0.01824846,-0.18699424,0.00831252,0.00967671,0.53720228
 ,0.00010645,-0.00001901,0.00009271,-0.00000131,-0.00015319,0.00015414,
 -0.00002469,0.00003769,-0.00007893,0.00000676,0.00000190,0.00000560,-0
 .00003336,-0.00000427,-0.00000239,0.00000290,0.00000194,0.00000594,-0.
 00045469,-0.00015659,-0.00034918,-0.00001970,-0.00000381,-0.00001963,-
 0.00001997,0.00003899,0.00003460,0.00006420,0.00003010,-0.00001113,-0.
 00008188,0.00005539,-0.00005774,0.00000941,-0.00000411,0.00001322,-0.0
 0001226,0.00001762,-0.00009328,0.00055113,-0.00153705,0.00167460,0.000
 76564,0.00010081,-0.00023976,-0.01072194,0.01245116,-0.01201193,-0.114
 11902,0.04931354,-0.00250709,0.58652679,0.00026279,-0.00001309,0.00017
 537,0.00004535,-0.00009637,0.00010871,-0.00001177,0.00003530,-0.000041
 17,0.00000170,-0.00000179,0.00000412,-0.00002818,-0.00000225,-0.000003
 40,-0.00000548,-0.00000253,0.00000583,-0.00033278,-0.00011374,-0.00009
 287,0.00001997,0.00001426,0.00001275,0.00007965,0.00008588,-0.00000863
 ,0.00001083,0.00001391,-0.00003745,-0.00014157,0.00007462,-0.00011081,
 0.00001738,0.00000174,0.00001342,-0.00025019,0.00008044,-0.00014838,0.
 00062789,-0.00093171,0.00004894,0.00051710,0.00006475,-0.00003942,0.00
 442138,-0.00324528,0.00952150,0.05602672,-0.17276108,0.00531846,0.0562
 7051,0.54355234,-0.00012895,-0.00001462,-0.00012508,0.00000738,0.00018
 781,-0.00022069,0.00002833,-0.00004075,0.00011400,-0.00000742,-0.00000
 189,-0.00000628,0.00004254,0.00000503,0.00000049,-0.00000811,-0.000005
 16,-0.00000748,0.00050276,0.00019329,0.00044911,0.00004693,0.00002305,
 0.00004383,-0.00004131,-0.00003512,-0.00008367,-0.00009540,-0.00005659
 ,0.00001078,0.00011248,-0.00006618,0.00007060,-0.00000960,0.00000272,-
 0.00001592,0.00004059,0.00001333,0.00017046,-0.00100271,0.00159272,-0.
 00243902,-0.00016334,-0.00067223,0.00003400,-0.01592551,0.03015301,0.0
 0467895,-0.00838098,0.01577929,-0.08848754,-0.01222936,0.00592043,0.63
 123512,-0.00002417,0.00000734,-0.00001595,-0.00000671,0.00001863,-0.00
 002394,0.00000355,-0.00000741,0.00000981,-0.00000068,0.00000011,-0.000
 00045,0.00000515,0.00000033,0.00000089,0.00000007,0.00000079,-0.000001
 15,0.00006178,0.00001743,0.00002763,-0.00000140,-0.00000150,-0.0000004
 0,-0.00003751,-0.00001158,-0.00000543,-0.00000314,0.00000051,0.0000043
 2,0.00001516,-0.00001102,0.00001097,-0.00000284,0.00000091,-0.00000190
 ,0.00001666,-0.00001011,0.00001373,-0.00008644,0.00020583,-0.00008662,
 -0.00018907,0.00010164,0.00005733,0.00133716,-0.00014223,0.00036683,0.
 01058468,0.02040172,0.00582317,-0.13118725,-0.12249165,-0.03455192,0.1
 3717747,-0.00006051,0.00000194,-0.00003759,-0.00001008,0.00001340,-0.0
 0001181,-0.00000075,-0.00000433,0.00000359,0.00000051,0.00000072,-0.00
 000061,0.00000438,0.00000017,0.00000018,0.00000177,0.00000049,-0.00000
 072,0.00004784,0.00001216,-0.00000209,-0.00000550,-0.00000351,-0.00000
 424,0.00000172,-0.00001342,0.00000393,0.00000179,-0.00000094,0.0000082
 5,0.00002998,-0.00001422,0.00002366,-0.00000353,-0.00000111,-0.0000027
 0,0.00005979,-0.00000667,0.00002509,-0.00025331,0.00011523,0.00013446,
 0.00018186,-0.00017882,-0.00009927,-0.00113291,0.00001522,-0.00265020,
 -0.01489302,-0.02476281,-0.00461534,-0.11963441,-0.24040311,-0.0537314
 1,0.12865038,0.26288757,0.00000062,0.00000194,0.00000290,-0.00000257,-
 0.00000594,0.00000861,-0.00000154,0.00000142,-0.00000527,-0.00000035,0
 .00000004,0.00000085,-0.00000111,0.00000025,-0.00000005,0.00000061,-0.
 00000029,0.00000018,-0.00001382,-0.00000298,-0.00002165,-0.00000389,-0
 .00000131,-0.00000304,0.00000330,-0.00000114,0.00001338,0.00000750,-0.
 00000028,0.00000232,-0.00000261,0.00000190,-0.00000265,-0.00000038,0.0
 0000011,0.00000101,-0.00000241,-0.00000167,-0.00000602,0.00009512,-0.0
 0001512,0.00009511,-0.00003390,0.00006701,0.00000402,0.00056507,0.0012
 6983,0.00020179,0.00277644,0.00415627,-0.00024638,-0.03524180,-0.05439
 127,-0.06815012,0.03868815,0.05822493,0.06609087,0.00001689,-0.0000069
 1,0.00000048,0.00000592,0.00001826,-0.00002369,0.00000372,-0.00000213,
 0.00001282,-0.00000085,-0.00000071,-0.00000037,0.00000328,0.00000051,-
 0.00000040,-0.00000225,-0.00000105,-0.00000017,0.00004192,0.00001772,0
 .00006673,0.00001126,0.00000627,0.00000909,0.00001057,0.00000449,-0.00
 001624,-0.00001646,-0.00000568,-0.00000472,-0.00000127,0.00000077,-0.0
 0000126,0.00000075,-0.00000005,-0.00000130,-0.00001741,0.00000464,0.00
 000476,-0.00005987,0.00016641,-0.00034145,-0.00005054,-0.00003706,0.00
 002734,-0.00100463,0.00347500,0.00362519,-0.00906394,0.00394652,-0.020
 22345,-0.08353386,0.00614877,-0.08975843,-0.00597690,0.00246022,-0.016
 23166,0.08706129,-0.00006711,0.00001757,-0.00002889,-0.00001932,-0.000
 00280,0.00000215,-0.00000161,-0.00000394,-0.00000602,0.00000101,0.0000
 0141,-0.00000090,0.00000184,-0.00000050,0.00000086,0.00000320,0.000002
 25,-0.00000101,0.00001762,0.00000400,-0.00006085,-0.00001716,-0.000010
 03,-0.00001289,-0.00002514,-0.00002189,0.00001253,0.00001611,0.0000085
 5,0.00001140,0.00002683,-0.00001678,0.00002211,-0.00000465,-0.00000043
 ,-0.00000218,0.00006618,-0.00001829,0.00000791,-0.00017976,-0.00001020
 ,0.00044646,0.00000710,-0.00004095,-0.00004860,0.00219975,-0.00449861,
 -0.00391284,0.01059207,-0.00478797,0.03047335,0.00638256,-0.05322207,0
 .01749234,-0.00824779,0.00399968,-0.02703820,-0.01170528,0.05668189,0.
 00005835,-0.00000548,0.00003560,0.00001266,-0.00001312,0.00001743,-0.0
 0000081,0.00000656,-0.00000582,-0.00000004,-0.00000085,0.00000077,-0.0
 0000484,-0.00000021,-0.00000095,-0.00000140,-0.00000072,0.00000134,-0.
 00005485,-0.00001492,0.00000603,0.00000605,0.00000344,0.00000489,0.000
 02841,0.00001944,-0.00000270,-0.00000385,-0.00000074,-0.00000795,-0.00
 003077,0.00001637,-0.00002451,0.00000392,0.00000014,0.00000306,-0.0000
 6295,0.00001632,-0.00002601,0.00014266,-0.00011430,-0.00008296,-0.0000
 0808,0.00009138,0.00002614,0.00179207,-0.00060744,0.00123523,0.0012249
 6,-0.00095052,-0.00157259,-0.09152776,0.02117682,-0.30542412,-0.001178
 59,0.00050074,-0.00513740,0.09893109,-0.02219500,0.32657874,0.00008390
 ,-0.00000606,0.00006644,0.00000967,-0.00006054,0.00007533,-0.00000858,
 0.00001769,-0.00003279,0.00000195,-0.00000017,0.00000245,-0.00001583,-
 0.00000175,-0.00000094,0.00000028,0.00000013,0.00000303,-0.00018151,-0
 .00006672,-0.00011067,-0.00000408,0.00000012,-0.00000537,0.00004628,0.
 00002889,0.00001902,0.00001749,0.00001215,-0.00001213,-0.00005648,0.00
 003299,-0.00004105,0.00000721,-0.00000053,0.00000605,-0.00007122,0.000
 00838,-0.00005703,0.00060056,-0.00059102,0.00048174,0.00007985,0.00024
 935,0.00000733,-0.00168355,0.00029506,0.00191468,-0.01406418,-0.003899
 57,0.01066752,-0.23002098,-0.01609604,0.13999469,-0.01237956,-0.000289
 82,0.00998046,0.01188647,0.00062860,-0.00775422,0.24551883,-0.00012203
 ,0.00001111,-0.00008779,-0.00001417,0.00008335,-0.00009501,0.00001167,
 -0.00002478,0.00004187,-0.00000266,-0.00000004,-0.00000291,0.00002096,
 0.00000246,0.00000153,0.00000045,0.00000008,-0.00000400,0.00025842,0.0
 0008215,0.00015008,0.00000329,-0.00000134,0.00000483,-0.00004239,-0.00
 004171,-0.00001702,-0.00002721,-0.00001766,0.00001805,0.00007587,-0.00
 004470,0.00005441,-0.00000966,0.00000115,-0.00000817,0.00008825,-0.000
 01957,0.00008070,-0.00057034,0.00083253,-0.00056491,-0.00015794,-0.000
 23864,-0.00000786,0.00055338,0.00065254,-0.00039270,0.02055325,0.00413
 934,-0.01900734,-0.01949826,-0.05437236,0.01579361,-0.02124096,-0.0004
 3062,0.01851814,-0.00213474,-0.00105358,0.00105555,0.01631135,0.055466
 29,-0.00002545,0.00000775,-0.00001820,-0.00000499,0.00001378,-0.000014
 09,0.00000159,-0.00000410,0.00000504,-0.00000019,0.00000009,-0.0000003
 6,0.00000344,0.00000030,0.00000041,0.00000079,0.00000022,-0.00000064,0
 .00005543,0.00000953,0.00001005,-0.00000320,-0.00000246,-0.00000162,-0
 .00001160,-0.00001133,0.00000135,0.00000397,0.00000160,0.00000643,0.00
 001324,-0.00000923,0.00001172,-0.00000255,0.00000084,-0.00000123,0.000
 02507,-0.00000860,0.00000004,-0.00019454,0.00018862,0.00006565,-0.0000
 1878,-0.00005329,-0.00002401,-0.00021542,-0.00044765,-0.00030655,-0.00
 384280,-0.00060209,0.00148089,0.14383108,0.01313388,-0.16244810,-0.008
 35928,0.00004296,0.00609847,0.02511382,0.00201630,-0.01696871,-0.15456
 158,-0.01586748,0.17205502,0.00055226,-0.00104380,0.00029518,-0.000339
 24,-0.00196969,0.00188885,-0.00035978,0.00053403,-0.00090899,0.0000826
 3,0.00002171,0.00004229,-0.00039292,-0.00007457,-0.00001796,0.00001560
 ,-0.00000155,0.00006689,-0.00895902,-0.00043512,-0.00488544,-0.0000400
 9,0.00005204,-0.00011820,0.00162958,0.00083670,0.00036079,0.00004939,0
 .00013834,-0.00031259,-0.00032923,0.00057162,-0.00015685,0.00011350,-0
 .00009256,0.00012368,0.00164733,0.00068937,0.00043711,-0.03290442,0.01
 129230,-0.00692931,0.00350369,0.00175770,0.00081214,0.00332380,0.00087
 646,-0.00169236,-0.15849334,0.00486768,0.03789695,-0.03041764,-0.00107
 397,0.02543354,0.00277909,-0.00060603,-0.00041740,0.00213432,-0.002168
 67,-0.00004486,-0.00316629,0.00718734,-0.00036811,0.42881588,0.0000369
 7,0.00033731,-0.00000066,-0.00056091,0.00038675,-0.00064410,0.00005792
 ,-0.00013081,0.00018680,-0.00003456,-0.00002240,-0.00001279,0.00010392
 ,-0.00000091,0.00000313,0.00000341,0.00000393,-0.00001810,0.00121276,0
 .00432312,0.00046605,0.00003273,-0.00003453,0.00004923,0.00086788,0.00
 046844,0.00031012,-0.00005011,0.00005764,0.00020760,0.00010331,-0.0002
 2192,0.00009421,-0.00007794,0.00001519,-0.00002669,-0.00078913,0.00218
 052,-0.00128577,0.01358195,-0.03566145,0.00628583,-0.00094948,-0.01457
 716,0.00013210,0.00078174,-0.00094416,-0.00145693,-0.02147094,-0.09780
 567,0.00506061,0.02685770,0.00327771,-0.02332714,-0.00024393,0.0019089
 2,-0.00036755,-0.00153456,0.00161609,-0.00016900,0.00417675,-0.0055579
 7,0.00039140,0.17124296,0.60497801,0.00067507,-0.00001067,0.00072771,-
 0.00007936,-0.00013000,0.00049904,-0.00005410,0.00007067,-0.00014190,-
 0.00000344,-0.00000534,0.00000544,-0.00007411,-0.00001136,-0.00001896,
 -0.00000476,0.00000145,0.00001531,-0.00290568,0.00007888,0.00017299,0.
 00007069,0.00003403,0.00005479,0.00124914,0.00061822,0.00033302,-0.000
 62696,-0.00021155,-0.00034255,-0.00027904,0.00018245,-0.00038911,0.000
 10014,0.00000136,-0.00003794,-0.00227396,0.00119253,0.00127397,-0.0070
 6011,0.00543123,-0.01717775,0.00042824,-0.00024856,0.00123162,0.029646
 57,0.00218439,-0.03055715,0.06946130,-0.01328309,-0.13911680,0.0064229
 0,-0.00026792,-0.00314376,-0.00106897,0.00073009,-0.00012153,-0.000222
 61,0.00007903,0.00139115,0.00032947,-0.00049690,0.00127423,0.03426772,
 0.05438171,0.65380962,-0.00006759,-0.00006543,-0.00005480,0.00000246,-
 0.00004217,0.00006886,-0.00001444,0.00001675,-0.00002589,0.00000400,0.
 00000155,0.00000098,-0.00001172,-0.00000289,-0.00000083,0.00000115,-0.
 00000014,0.00000153,-0.00014827,0.00003251,-0.00009767,-0.00000170,0.0
 0000556,-0.00000602,0.00013176,0.00005817,0.00005663,0.00001239,-0.000
 00086,-0.00000122,0.00003125,0.00001076,0.00002274,0.00000162,-0.00000
 684,0.00000298,0.00012205,0.00005898,0.00006602,-0.00044646,-0.0011500
 9,0.00011757,0.00089143,-0.00049989,-0.00023238,-0.00996229,-0.0119253
 2,-0.00751310,-0.13210122,-0.12312426,-0.03099795,0.01187733,0.0194517
 4,0.00519850,-0.00207660,0.00400740,-0.00060682,0.00072119,-0.00093733
 ,0.00005434,0.00079007,-0.00083004,0.00004876,-0.02076025,-0.02343813,
 -0.00069858,0.15196079,0.00000596,0.00003590,0.00002195,-0.00001904,-0
 .00001008,0.00000836,-0.00000004,-0.00000301,-0.00000966,0.00000008,0.
 00000027,0.00000041,-0.00000066,0.,0.00000136,0.00000215,0.00000151,0.
 00000019,0.00001383,-0.00001811,-0.00006300,-0.00001510,-0.00000921,-0
 .00001077,-0.00003582,-0.00002847,0.00001619,0.00002143,0.00001136,0.0
 0000560,-0.00001498,-0.00000453,-0.00000878,-0.00000093,0.00000235,0.0
 0000034,-0.00003705,-0.00003204,-0.00005324,0.00018498,0.00023903,0.00
 044346,0.00032309,-0.00089201,-0.00037085,0.00144472,0.00630499,-0.003
 00592,-0.12658539,-0.23110229,-0.04624821,-0.01263537,-0.02425314,-0.0
 0695989,0.00371743,-0.00314859,0.00072102,-0.00072876,0.00153031,0.000
 34944,-0.00014385,0.00118609,-0.00029369,-0.00036000,0.00089410,0.0012
 4453,0.13346275,0.25058692,0.00004809,-0.00001032,0.00001249,0.0000353
 6,0.00003822,-0.00006231,0.00001069,-0.00000745,0.00003254,-0.00000246
 ,-0.00000114,-0.00000147,0.00000818,0.00000220,-0.00000097,-0.00000458
 ,-0.00000247,-0.00000174,0.00007133,-0.00003024,0.00019171,0.00002359,
 0.00000954,0.00002101,-0.00004819,0.00001021,-0.00010294,-0.00005223,-
 0.00001478,-0.00001449,-0.00000210,-0.00000271,-0.00000716,-0.00000032
 ,0.00000237,-0.00000046,-0.00002807,0.00000346,0.00000818,-0.00035844,
 0.00036120,-0.00049150,0.00009199,-0.00028412,-0.00027641,-0.02054959,
 -0.03202247,-0.00485327,-0.04207117,-0.05759275,-0.07136682,0.00279722
 ,0.00316562,0.00184062,-0.00041704,0.00106553,0.00089696,0.00076718,0.
 00014200,0.00037599,-0.00004533,-0.00048609,0.00033540,0.02097877,0.02
 276847,0.00085660,0.03273097,0.05285163,0.07805902,0.00019360,0.000462
 56,0.00018482,0.00001340,0.00015873,-0.00064726,0.00006401,-0.00013971
 ,0.00020973,-0.00001738,0.00000463,-0.00001730,0.00009756,0.00002663,0
 .00000714,-0.00000252,0.00000571,-0.00001915,0.00064969,-0.00066122,0.
 00037919,0.00000959,-0.00001794,0.00004186,-0.00315325,-0.00006203,-0.
 00103147,-0.00032466,-0.00005837,0.00005899,0.00001654,-0.00021787,-0.
 00002001,-0.00003348,0.00003935,-0.00003537,-0.00034017,-0.00057329,0.
 00000482,0.00494476,0.00871328,-0.00001879,0.00008144,0.00194580,0.000
 00946,-0.00006057,0.00009591,-0.00066866,-0.01526897,-0.02962833,0.003
 68342,0.00133697,-0.00086048,-0.00155582,-0.00000120,0.00101945,0.0003
 1759,-0.00057089,0.00022424,-0.00012479,0.00080318,-0.00004356,-0.0001
 2110,-0.08694849,-0.11204120,0.01117591,-0.00346167,0.00040422,0.00484
 964,0.10810514,0.00011526,-0.00020917,0.00007005,-0.00012492,-0.000381
 35,0.00046707,-0.00007393,0.00012109,-0.00020227,0.00001509,0.00000103
 ,0.00001101,-0.00008686,-0.00001991,-0.00000188,0.00000172,-0.00000159
 ,0.00001519,-0.00070706,0.00032653,-0.00047310,0.00000014,0.00001524,-
 0.00001964,0.00094298,0.00007371,0.00046103,0.00008347,0.00004327,-0.0
 0001241,-0.00010106,0.00013908,-0.00007143,0.00002599,-0.00001857,0.00
 002426,-0.00003744,0.00030487,-0.00006619,-0.00121991,-0.00657908,0.00
 021356,0.00027654,-0.00111501,0.00021542,-0.00075481,-0.00062887,0.000
 86442,0.00347258,0.00296571,-0.00000258,0.00200773,0.00269411,-0.00051
 820,-0.00068823,0.00003616,-0.00053116,-0.00013514,0.00008649,0.000051
 90,0.00029402,-0.00050021,-0.00001799,-0.15096440,-0.40141582,0.017996
 50,0.00142666,0.00101866,-0.00034964,0.14636502,0.41240140,-0.00004515
 ,0.00022300,-0.00002451,-0.00000658,0.00008839,-0.00042990,0.00003557,
 -0.00008522,0.00013327,-0.00001166,0.00000289,-0.00001031,0.00006229,0
 .00001435,0.00000662,-0.00000067,-0.00000016,-0.00001354,0.00020140,0.
 00014123,-0.00028494,-0.00001844,-0.00000041,0.00000167,-0.00135122,-0
 .00010523,-0.00042564,0.00014260,-0.00008540,0.00013163,0.00010015,-0.
 00015558,0.00006553,-0.00002809,0.00001912,-0.00002346,-0.00000807,-0.
 00020114,0.00008403,0.00054844,0.00330694,0.00008801,0.00006269,-0.000
 15500,0.00031007,0.00285786,0.00152216,-0.00031663,0.00983676,0.025713
 64,-0.00204456,-0.00064476,0.00070314,0.00122613,0.00018950,-0.0010403
 9,-0.00001858,-0.00014868,-0.00022969,-0.00000871,-0.00035604,0.000034
 11,-0.00020755,0.01925696,0.03040712,-0.06893840,0.00284782,-0.0000984
 6,-0.00262128,-0.01836810,-0.02094283,0.06873748,0.00007869,-0.0000597
 8,0.00009236,-0.00011751,-0.00010569,0.00020925,-0.00003305,0.00004541
 ,-0.00008559,0.00000499,-0.00000069,0.00000382,-0.00003647,-0.00000896
 ,-0.00000584,0.00000224,0.00000048,0.00000673,-0.00090329,0.00045437,-
 0.00027592,0.00000903,-0.00000199,0.00000117,0.00052834,0.00028947,0.0
 0012665,-0.00013923,-0.00005784,-0.00010132,-0.00005770,0.00005787,-0.
 00006872,0.00001668,-0.00000949,0.00000193,-0.00037648,0.00042117,0.00
 009241,-0.00393029,-0.00146158,-0.00752856,-0.00007699,-0.00080924,0.0
 0045393,-0.00653000,0.00147948,0.00140196,0.00835097,0.00831585,0.0335
 4581,0.00044272,-0.00053424,0.00094317,-0.00001729,-0.00009618,-0.0000
 8443,-0.00095117,0.00079023,-0.00021575,-0.00026923,-0.00011437,-0.000
 35342,-0.10434552,-0.05633842,-0.14422042,0.00131209,-0.00012310,0.000
 37185,-0.00584574,-0.00068672,-0.01419716,0.11221506,-0.00015388,-0.00
 000539,-0.00013298,0.00000295,0.00006980,-0.00005290,0.00001347,-0.000
 00968,0.00002386,0.00000091,-0.00000003,-0.00000137,0.00001380,-0.0000
 0011,0.00000550,0.00000114,0.00000076,-0.00000208,0.00052924,-0.000084
 53,-0.00006246,-0.00001111,-0.00001344,-0.00000708,0.00006687,-0.00010
 871,0.00008469,0.00006901,0.00006531,0.00006473,0.00005206,-0.00002755
 ,0.00007471,-0.00001159,0.00000222,0.00000272,0.00042539,-0.00040979,-
 0.00014501,0.00347982,0.00222613,0.00715790,-0.00065446,0.00107141,-0.
 00084529,-0.00005459,-0.00010031,0.00179045,0.00279148,-0.00102289,0.0
 0063792,-0.00035663,-0.00034407,-0.00075481,0.00003259,0.00010527,0.00
 000972,0.00090774,-0.00052991,0.00004607,0.00014314,0.00014594,0.00032
 806,-0.04047147,-0.06744654,-0.06753352,-0.00030608,0.00047191,0.00119
 939,-0.01448914,-0.00939377,-0.03840663,0.04877223,0.07511012,-0.00020
 489,0.00001608,-0.00014740,-0.00003383,0.00007762,-0.00014719,0.000014
 65,-0.00003072,0.00005988,-0.00000210,0.00000081,-0.00000503,0.0000305
 6,0.00000279,0.00000375,0.00000084,-0.00000026,-0.00000645,0.00038974,
 0.00020184,0.00013969,0.00000401,-0.00000007,0.00000507,-0.00019014,-0
 .00008607,-0.00008337,-0.00001895,-0.00001493,0.00005143,0.00013024,-0
 .00007790,0.00009245,-0.00001897,0.00000222,-0.00001192,0.00017573,0.0
 0001315,0.00011305,-0.00251777,0.00104202,-0.00155434,0.00006245,-0.00
 110235,0.00018302,0.00379767,-0.00010058,-0.00147976,-0.00906539,-0.00
 346023,-0.02295460,-0.00053732,-0.00016048,0.00073716,0.00003222,0.000
 06959,-0.00001305,0.00037602,-0.00049035,-0.00011715,-0.00005141,0.000
 33484,0.00021080,-0.12111932,-0.09355221,-0.38343163,-0.00073621,0.000
 11792,0.00111439,0.00147200,0.00342391,0.00509868,0.12737805,0.0941588
 5,0.40334338,0.00193857,-0.00038909,0.00107497,0.00060009,-0.00021935,
 0.00036683,0.00001262,0.00016479,-0.00004156,-0.00001522,-0.00002799,0
 .00002524,-0.00011981,0.00000077,-0.00003090,-0.00006671,-0.00003705,0
 .00003116,-0.00168193,-0.00056941,0.00113815,0.00033114,0.00019564,0.0
 0025997,0.00066311,0.00063217,-0.00030659,-0.00040050,-0.00019807,-0.0
 0037791,-0.00086532,0.00053060,-0.00072861,0.00013749,-0.00000264,0.00
 007295,-0.00188661,0.00052641,-0.00030102,0.00336152,-0.00252534,-0.00
 869596,0.00061357,0.00160783,0.00115358,-0.20452190,0.04090669,0.09288
 608,0.00985432,0.00221893,-0.00159294,-0.00168307,0.00125762,-0.001154
 01,-0.00002616,-0.00024436,0.00003668,0.00063146,-0.00016155,-0.000493
 59,0.00104354,0.00009292,-0.00122824,0.00101828,-0.00072716,-0.0011712
 7,0.00018075,-0.00060864,0.00136416,-0.00007818,0.00018513,-0.00032445
 ,0.00070410,-0.00020939,-0.00042164,0.41713438,-0.00039801,0.00027364,
 -0.00018116,-0.00027611,0.00007746,-0.00014773,0.00000559,-0.00006822,
 0.00000622,0.00000217,0.00000645,-0.00000925,0.00004154,0.00000202,0.0
 0001370,0.00002381,0.00001709,-0.00000577,0.00072477,0.00010270,-0.000
 68136,-0.00013075,-0.00006882,-0.00011586,-0.00035679,-0.00032196,0.00
 015933,0.00023688,0.00009025,0.00016610,0.00019331,-0.00016827,0.00015
 803,-0.00003916,0.00000980,-0.00002717,0.00026648,-0.00017014,0.000042
 62,-0.00025163,0.00117695,0.00209085,-0.00012279,-0.00011538,-0.000043
 75,0.03913452,-0.08406776,-0.01529813,-0.00095523,0.01152242,0.0022034
 6,0.00069636,-0.00036199,-0.00005603,0.00010996,0.00018819,-0.00020308
 ,-0.00059172,0.00048869,0.00034662,-0.00052990,-0.00039943,0.00111007,
 -0.00032041,0.00146777,0.00146927,0.00106737,-0.00010060,0.00205855,0.
 00014217,-0.00016366,-0.00012896,-0.00052103,0.00005271,0.00020109,-0.
 13934308,0.10128822,-0.00154705,0.00035585,-0.00090604,-0.00044970,0.0
 0034739,-0.00046477,0.00002387,-0.00018193,0.00010819,0.00000407,0.000
 02079,-0.00002421,0.00013221,0.00000575,0.00002623,0.00005367,0.000030
 39,-0.00002895,0.00162196,0.00045353,-0.00043904,-0.00026298,-0.000140
 30,-0.00019868,-0.00079117,-0.00062414,0.00019366,0.00023183,0.0000790
 7,0.00030578,0.00076058,-0.00047642,0.00062174,-0.00011958,0.00000641,
 -0.00007622,0.00143576,-0.00038076,0.00040306,-0.00497546,0.00386443,0
 .00478181,-0.00030848,-0.00195871,-0.00083654,0.10962910,-0.02192500,-
 0.27868953,0.02730381,-0.00752868,-0.03011874,0.00062128,-0.00160368,-
 0.00321216,0.00024850,0.00076006,0.00019111,-0.00022935,0.00098258,-0.
 00062494,0.00015501,0.00082845,-0.00181189,-0.00213316,-0.00035050,-0.
 01137941,0.00114215,0.00086663,-0.00153832,0.00025259,-0.00052075,-0.0
 0031275,0.00230314,0.00131078,-0.00113651,0.01337618,-0.06782752,0.721
 98809,-0.00008024,0.00002176,-0.00002951,-0.00002015,-0.00000623,-0.00
 000144,-0.00000199,-0.00000410,-0.00000378,0.00000129,0.00000149,-0.00
 000010,0.00000346,-0.00000017,0.00000135,0.00000323,0.00000146,-0.0000
 0242,0.00006841,0.00003034,-0.00005025,-0.00001586,-0.00001376,-0.0000
 0758,-0.00001248,-0.00001611,0.00000848,0.00001920,0.00001175,0.000012
 65,0.00003404,-0.00002066,0.00002517,-0.00000579,0.00000038,-0.0000009
 4,0.00008406,-0.00002464,-0.00000773,-0.00003746,0.00005881,0.00045336
 ,-0.00003486,-0.00004491,-0.00005187,0.01762539,-0.00901910,0.03921736
 ,-0.00234782,0.00270952,0.00221722,-0.00067071,0.00018348,-0.00026085,
 0.00008499,-0.00001623,-0.00007439,0.00013592,0.00001071,-0.00007700,0
 .00037363,-0.00008341,-0.00013003,0.00009523,0.00028115,0.00119563,0.0
 0007652,-0.00003910,0.00045640,-0.00000723,0.00001414,-0.00000172,-0.0
 0023224,-0.00010377,0.00017870,-0.12802258,0.05966210,-0.20010235,0.11
 432932,-0.00000127,-0.00000388,-0.00001646,0.00000357,0.00000162,-0.00
 000643,0.00000007,0.00000200,0.00000444,-0.00000047,-0.00000032,0.0000
 0108,0.00000039,0.00000038,0.00000003,-0.00000153,-0.00000117,-0.00000
 070,-0.00000600,0.00000541,0.00003014,0.00000526,0.00000423,0.00000914
 ,-0.00000276,0.00000726,-0.00000479,-0.00000717,-0.00000498,-0.0000013
 1,0.00000227,-0.00000304,0.00000759,0.00000122,0.00000144,-0.00000062,
 0.00000759,-0.00000049,0.00000237,-0.00007740,0.00003615,-0.00002976,-
 0.00002295,-0.00003979,-0.00000905,-0.00434832,0.00555575,-0.01092991,
 0.00322853,0.00416350,-0.00019108,-0.00006239,0.00014038,-0.00009369,-
 0.00001808,-0.00003637,-0.00012741,-0.00018397,0.00003036,0.00011983,-
 0.00027082,0.00002886,0.00009985,-0.00002204,0.00051413,-0.00068179,0.
 00043794,-0.00011879,0.00112154,0.00005937,0.00000270,-0.00013462,0.00
 006700,0.00006213,-0.00012942,0.05451196,-0.04718286,0.11177012,-0.052
 55688,0.04226574,0.00034435,-0.00008037,0.00020149,0.00011055,-0.00004
 744,0.00007556,0.00000075,0.00003319,-0.00000711,-0.00000218,-0.000005
 02,0.00000497,-0.00002437,0.00000005,-0.00000578,-0.00001287,-0.000007
 71,0.00000478,-0.00033178,-0.00009980,0.00019907,0.00006325,0.00003732
 ,0.00005000,0.00014271,0.00012795,-0.00005897,-0.00007719,-0.00003404,
 -0.00006791,-0.00015677,0.00009955,-0.00013414,0.00002396,-0.00000039,
 0.00001709,-0.00032074,0.00008713,-0.00006756,0.00065351,-0.00050685,-
 0.00146183,0.00008169,0.00031008,0.00021510,-0.00639643,0.00652814,-0.
 04737419,0.00479824,-0.00031238,0.00025032,0.00017421,0.00006177,0.000
 79347,-0.00003725,0.00004523,-0.00008039,-0.00005599,-0.00018700,0.000
 23370,-0.00035041,0.00014202,-0.00007097,-0.00040612,-0.00031079,-0.00
 026374,-0.00029825,-0.00037530,0.00025064,-0.00001984,0.00003096,-0.00
 007889,0.00029828,-0.00000888,-0.00006990,-0.15094499,0.09362731,-0.41
 774763,0.16202360,-0.10147353,0.45713664,0.00355983,-0.00127917,0.0020
 5232,0.00118863,-0.00046664,0.00067395,-0.00004657,0.00040257,0.000052
 36,-0.00001478,-0.00005499,0.00004891,-0.00023495,0.00000340,-0.000084
 40,-0.00016904,-0.00011687,0.00003986,-0.00569116,-0.00172881,0.005157
 78,0.00083703,0.00043601,0.00082632,0.00163262,0.00147869,-0.00087990,
 -0.00136510,-0.00074135,-0.00108449,-0.00156339,0.00109456,-0.00138590
 ,0.00027721,-0.00003262,0.00015072,-0.00368997,0.00143724,-0.00030150,
 0.00027857,-0.00181459,-0.00893703,0.00144135,0.00175711,0.00154048,-0
 .62348904,0.20592181,-0.14427469,-0.02942340,0.01658106,-0.00788028,0.
 00151616,-0.00339721,-0.00731763,-0.00006839,0.00077363,0.00025190,-0.
 00143299,0.00257389,-0.00065980,0.00071382,-0.00035865,0.00034833,0.00
 412633,-0.00179337,0.00476531,0.00094734,0.00178400,-0.00102869,-0.000
 03391,0.00025646,-0.00071317,0.00137280,-0.00071123,0.00002752,-0.0986
 9660,0.04151170,0.05143063,-0.00145222,-0.00074901,-0.00924809,0.74979
 980,-0.00222886,-0.00050442,-0.00151159,-0.00009199,-0.00004135,-0.000
 00632,-0.00008754,0.00001980,0.00000378,0.00003097,0.00002348,-0.00001
 568,0.00003509,-0.00001624,0.00000317,0.00002325,-0.00000233,-0.000020
 63,-0.00009345,0.00088188,0.00034896,-0.00013407,-0.00011161,0.0000061
 9,0.00066172,0.00026834,-0.00027872,-0.00015593,0.00008042,0.00001135,
 0.00086554,-0.00027496,0.00079696,-0.00009282,-0.00005880,-0.00002247,
 0.00285964,-0.00034541,0.00041630,-0.00208442,-0.00218221,0.00482599,-
 0.00106495,-0.00284900,-0.00317400,0.20376458,-0.16079536,0.05810442,0
 .01888318,0.02250324,0.00348215,-0.00029651,0.00006387,-0.00077759,-0.
 00013867,-0.00030214,-0.00028128,-0.00007643,-0.00026629,0.00027550,-0
 .00024942,0.00008449,-0.00003076,-0.00108252,0.00149232,-0.00230372,0.
 00217349,-0.00252930,0.00601177,-0.00074874,0.00019722,-0.00038544,0.0
 0010470,-0.00001165,-0.00021638,0.04259825,0.01640205,-0.01832115,-0.0
 0103367,-0.00543314,0.00234995,-0.26252790,0.13342763,-0.00062503,-0.0
 0053237,-0.00074372,-0.00012501,0.00053844,-0.00096048,0.00011376,-0.0
 0009715,0.00049095,-0.00003017,-0.00001071,-0.00002953,0.00015126,0.00
 001920,0.00000782,-0.00007258,-0.00003429,-0.00003007,0.00361453,0.001
 24238,-0.00133719,0.00028186,0.00017843,0.00024728,-0.00036795,-0.0002
 1806,-0.00009107,0.00030011,0.00022865,0.00048962,0.00053798,-0.000234
 00,0.00044130,-0.00004308,-0.00000899,-0.00003653,0.00160510,-0.000333
 70,0.00065053,-0.00215811,0.00004526,-0.00495116,-0.00069811,-0.003135
 97,-0.00180407,-0.12480249,0.04968756,-0.15732751,-0.03451250,0.014216
 77,-0.00087805,-0.00047893,-0.00262179,-0.00736862,0.00029419,0.000581
 66,0.00019323,-0.00165806,0.00252582,0.00007406,-0.00040332,0.00010031
 ,0.00032473,-0.00500592,0.00239664,-0.00578981,-0.00106995,0.00082977,
 -0.00265198,-0.00025333,-0.00002350,0.00003306,-0.00111229,0.00142491,
 0.00057638,0.05553451,-0.01881745,0.02142496,-0.00496776,0.00067237,0.
 00795834,0.11546132,-0.04879069,0.15210501,0.00105690,0.00042993,0.000
 80438,-0.00021793,0.00009551,-0.00007873,0.00007951,-0.00009923,0.0000
 2512,-0.00003554,-0.00001896,0.00000316,0.00001007,0.00001102,0.000001
 40,-0.00000405,0.00000942,0.00000094,0.00009983,-0.00006084,0.00003524
 ,-0.00000056,-0.00002444,0.00001366,-0.00002496,-0.00002475,0.00001126
 ,0.00000071,0.00000599,0.00000354,-0.00025084,0.00014082,-0.00027448,0
 .00005038,-0.00000447,0.00004347,0.00098222,-0.00169313,-0.00045468,-0
 .00157293,-0.00082919,-0.00061521,-0.00306331,0.00583329,-0.00143159,0
 .00013233,-0.00007270,-0.00023786,0.00008132,-0.00000990,-0.00008762,0
 .00002193,0.00000215,0.00004464,-0.00001031,0.00002305,-0.00000462,-0.
 00000041,0.00000341,-0.00000744,-0.00001621,0.00001499,0.00000282,-0.0
 0002325,0.00042832,0.00003298,0.00011014,-0.00002960,-0.00000438,-0.00
 010042,0.00005907,0.00002016,0.00006092,-0.00017189,0.00009115,-0.0000
 8011,0.00000791,0.00013764,-0.00000066,-0.00000499,-0.00002122,-0.0000
 3177,0.00012497,0.00016686,0.56802302,0.00491139,-0.00037604,0.0036866
 4,-0.00056743,0.00004282,-0.00049505,0.00025202,-0.00025063,-0.0000220
 6,-0.00012605,-0.00007002,0.00002252,-0.00002716,0.00002769,-0.0000067
 7,-0.00002513,0.00002299,0.00002817,-0.00010115,-0.00036800,-0.0000357
 7,-0.00002232,-0.00016480,0.00005689,-0.00005579,-0.00000575,0.0000303
 3,0.00002653,0.00005442,-0.00005941,-0.00181061,0.00085775,-0.00137827
 ,0.00014773,0.00010645,0.00011612,-0.00375327,-0.00709138,-0.00308241,
 -0.00048979,0.00167246,-0.00043694,0.00488144,-0.00408193,0.00159160,-
 0.00034444,0.00012562,0.00023784,-0.00007866,-0.00002247,0.00011088,-0
 .00000959,0.00001463,-0.00004882,0.00000810,-0.00002385,0.00000410,0.0
 0000068,-0.00000715,0.00001044,0.00002013,-0.00002253,-0.00000455,0.00
 010528,-0.00028486,0.00002871,-0.00010012,0.00002993,0.00000770,0.0000
 5463,-0.00001904,-0.00003603,-0.00002512,0.00012218,-0.00008756,0.0001
 9095,-0.00003560,-0.00022381,-0.00000584,-0.00000127,0.00003861,0.0002
 6511,-0.00020285,-0.00019413,0.02456616,0.50896239,0.00090829,0.000273
 22,0.00072190,0.00001181,0.00003584,-0.00026825,0.00004154,-0.00003609
 ,0.00001076,-0.00002076,-0.00001080,0.00000455,0.00000311,0.00000644,0
 .00000101,-0.00000492,0.00000610,0.00000821,0.00003430,-0.00006815,0.0
 0001472,-0.00001016,-0.00007210,0.00001669,-0.00002107,-0.00001163,0.0
 0001136,0.00000261,0.00000230,-0.00000956,-0.00038092,0.00011229,-0.00
 014207,0.00005959,0.00001095,0.00003395,-0.00055391,-0.00169179,0.0008
 9499,-0.00068173,-0.00024357,-0.00040100,-0.00143502,0.00197263,0.0009
 3759,-0.00000057,-0.00000785,-0.00010953,0.00002496,0.00000146,-0.0000
 3447,0.00000914,0.00000694,0.00001719,-0.00000492,0.00000845,-0.000002
 10,0.00000033,0.00000020,-0.00000196,-0.00000570,0.00000390,0.00000072
 ,-0.00000926,0.00014086,0.00002798,0.00004680,-0.00000813,0.00000206,-
 0.00003692,0.00002162,-0.00000006,0.00002003,-0.00005539,0.00002692,-0
 .00001135,-0.00001131,0.00004601,-0.00000284,0.00000910,-0.00000363,0.
 00003143,0.00000256,0.00008062,0.24869269,0.07160011,0.12688553,-0.000
 09681,0.00014307,-0.00000002,0.00014602,0.00033162,-0.00006458,0.00003
 006,-0.00004882,0.00016420,-0.00000345,-0.00000527,-0.00000456,0.00004
 770,0.00000698,-0.00001528,0.00002415,-0.00000989,-0.00001327,0.000996
 76,-0.00078021,0.00058910,-0.00003694,0.00000874,-0.00002354,0.0000230
 0,0.00004643,-0.00034554,-0.00011955,0.00060292,0.00006562,-0.00000712
 ,-0.00000535,0.00003541,-0.00001969,0.00000828,0.00002196,0.00045846,-
 0.00007494,-0.00058743,-0.00365649,-0.00033342,-0.00060046,-0.00308515
 ,-0.00292961,0.00241692,0.00042547,-0.00015051,-0.00044859,0.00035259,
 0.00066622,-0.00073962,-0.00023323,-0.00015138,0.00031077,0.00002154,0
 .00002221,-0.00000864,0.00002450,-0.00000269,-0.00002108,-0.00008449,0
 .00012368,0.00000053,-0.00229839,0.00092555,0.00089762,0.00002486,-0.0
 0003962,0.00001407,-0.00019795,0.00004070,0.00006432,0.00018047,-0.000
 27284,0.00004364,-0.00025772,0.00002958,0.00039583,0.00000305,0.000009
 66,-0.00005116,-0.00038424,0.00029302,0.00066331,0.00019358,-0.0001369
 4,0.00004923,0.13863046,-0.00164085,-0.00137693,-0.00114990,0.00051994
 ,-0.00100916,0.00004686,-0.00013558,0.00019876,-0.00021694,0.00004846,
 0.00002569,0.00001755,-0.00011206,-0.00002533,-0.00000344,0.00001618,-
 0.00002270,0.00002872,-0.00188666,-0.00094448,-0.00359518,-0.00017460,
 0.00022471,-0.00025450,-0.00001212,0.00000385,-0.00047245,0.00149755,0
 .00070311,0.00051285,0.00078297,0.00005585,0.00046223,0.00002743,-0.00
 011013,-0.00001712,0.00150534,0.00040993,0.00246009,0.00149605,-0.0039
 6425,-0.00201175,-0.00248060,-0.00112189,0.00165062,0.00002234,-0.0000
 3177,0.00011665,-0.00012276,-0.00034746,0.00035083,0.00013522,0.000065
 64,-0.00012950,-0.00001372,0.00000341,0.00000336,-0.00001993,0.0000082
 7,0.00000871,0.00003965,-0.00005416,-0.00000179,0.00080995,-0.00051435
 ,-0.00062781,0.00006315,-0.00000924,-0.00001391,-0.00017537,0.00008025
 ,0.00001357,-0.00049364,0.00014716,0.00007701,0.00002162,-0.00000643,-
 0.00009582,-0.00000555,-0.00000607,0.00000660,0.00002227,0.00008616,-0
 .00005243,0.00005849,-0.00021100,0.00008799,-0.22488632,0.62877569,0.0
 0270741,0.00075224,0.00186494,0.00046201,-0.00086939,0.00039463,0.0000
 0461,0.00014063,-0.00033092,-0.00000508,-0.00002808,0.00003901,-0.0001
 8844,0.00000543,-0.00001779,-0.00000441,-0.00000713,0.00004795,-0.0011
 4337,-0.00505157,-0.00598552,-0.00014687,0.00003606,-0.00012208,-0.000
 75447,-0.00011233,-0.00092832,0.00074071,0.00090929,-0.00085843,-0.001
 77780,0.00064483,-0.00111415,0.00010474,0.00006335,0.00015346,-0.00289
 272,0.00076661,-0.00404664,0.00130142,0.00138609,-0.00108057,0.0032401
 4,0.00290681,-0.00104624,-0.00108446,0.00035547,0.00045430,-0.00040271
 ,-0.00062662,0.00085871,0.00024199,0.00019520,-0.00032031,-0.00002301,
 -0.00002850,0.00000780,-0.00002154,-0.00000232,0.00002577,0.00009411,-
 0.00014178,-0.00000666,0.00256119,-0.00154040,-0.00095461,-0.00001560,
 0.00003099,-0.00000814,0.00022170,-0.00001766,-0.00012723,-0.00016955,
 0.00015893,-0.00012856,0.00052861,-0.00011179,-0.00058146,-0.00001826,
 -0.00000685,0.00010120,0.00098013,-0.00051204,-0.00099532,-0.00010882,
 0.00031698,-0.00002741,0.14341757,-0.02655423,0.49177892,0.00052929,-0
 .00208085,0.00013771,0.00005037,-0.00007053,-0.00026903,-0.00001640,0.
 00003094,-0.00000425,0.00000333,0.00000669,-0.00000118,-0.00001067,-0.
 00000890,-0.00000904,-0.00000480,-0.00000673,0.00000311,-0.00003175,0.
 00006824,-0.00001650,-0.00000595,-0.00005101,-0.00000438,0.00000528,0.
 00000963,-0.00001252,0.00000148,-0.00000478,0.00000368,-0.00015293,0.0
 0021266,-0.00000023,-0.00015149,0.00013316,-0.00005737,-0.00328987,-0.
 00034893,-0.00056277,0.00041955,0.00085625,0.00016681,0.00095836,-0.00
 062736,0.00046725,-0.00005157,0.00002934,0.00007195,-0.00001765,-0.000
 00260,0.00002539,-0.00000767,-0.00000190,-0.00001397,0.00000311,-0.000
 00794,0.00000126,0.00000046,-0.00000094,0.00000247,0.00000455,-0.00000
 453,-0.00000119,0.00001562,-0.00012072,-0.00000826,-0.00003146,0.00001
 329,0.00000290,0.00002695,-0.00001500,-0.00000648,-0.00001193,0.000048
 09,-0.00002680,0.00002862,-0.00000967,-0.00004696,0.00000121,0.0000026
 9,0.00000504,0.00001811,-0.00006065,-0.00005004,-0.17099623,-0.1748853
 0,-0.09404359,-0.00007857,-0.00004142,0.00004722,0.19792861,-0.0081962
 6,-0.00210768,-0.00634774,0.00084207,-0.00003337,0.00081590,-0.0004368
 5,0.00041610,-0.00000398,0.00020731,0.00012404,-0.00003907,0.00002404,
 -0.00005800,0.00000031,0.00004651,-0.00003897,-0.00004456,0.00004211,0
 .00065681,0.00000977,0.00004071,0.00027477,-0.00011698,0.00012013,0.00
 003331,-0.00005303,-0.00004116,-0.00008103,0.00008855,0.00320970,-0.00
 118241,0.00244121,-0.00036346,-0.00011745,-0.00024375,0.00216453,0.003
 16764,0.00228335,0.00241169,-0.00134702,0.00134763,-0.00032972,-0.0009
 9016,-0.00017689,0.00037253,-0.00011157,-0.00006243,0.00004319,0.00003
 107,-0.00007534,-0.00001902,-0.00002939,0.00002099,0.00000403,0.000005
 23,0.00000007,-0.00000053,0.00000588,-0.00000648,-0.00001106,0.0000162
 9,0.00000339,-0.00011863,0.00000797,-0.00008081,-0.00000289,-0.0000018
 7,0.00000002,0.00001948,-0.00003245,0.00002550,-0.00002320,0.00002621,
 0.00002362,-0.00019205,0.00004872,0.00016802,0.00000683,0.00000238,-0.
 00003456,-0.00036499,0.00017929,0.00010207,-0.22932979,-0.36702964,-0.
 14484941,0.00000798,0.00013977,-0.00033127,0.21482932,0.35615894,-0.00
 047497,-0.00163471,-0.00026734,-0.00021896,-0.00000501,0.00030885,-0.0
 0001561,-0.00000757,0.00000424,0.00000639,0.00000494,-0.00001070,-0.00
 000616,-0.00000601,-0.00000590,0.00000618,-0.00000449,-0.00001002,-0.0
 0002382,0.00011857,-0.00000600,0.00001299,0.00009680,-0.00002066,0.000
 02171,0.00001348,-0.00001541,-0.00000588,-0.00000262,0.00001057,0.0003
 7537,0.00007433,-0.00000105,-0.00013686,0.00007419,-0.00013317,-0.0004
 0680,0.00060769,-0.00232713,0.00041386,0.00030467,0.00034103,0.0004467
 7,-0.00037182,0.00000452,0.00004279,-0.00001218,0.00003330,-0.00000749
 ,-0.00000227,0.00001083,-0.00000460,-0.00000566,-0.00000627,0.00000172
 ,-0.00000251,0.00000086,0.00000046,0.00000019,-0.00000031,0.00000182,-
 0.00000087,-0.00000006,0.00001127,-0.00005545,-0.00002492,-0.00001365,
 0.00000653,0.00000051,0.00001283,-0.00001006,0.00000268,-0.00000751,0.
 00002367,-0.00000951,-0.00001620,0.00000824,-0.00000505,0.00000379,-0.
 00000490,0.00000053,-0.00004413,0.00001571,-0.00003095,-0.10070679,-0.
 12097887,-0.06443919,-0.00002579,-0.00007768,0.00001707,0.11093044,0.1
 3723556,0.07075918,0.00030973,0.00002161,0.00016884,0.00016100,-0.0000
 7621,-0.00002111,0.00001461,0.00001507,-0.00003093,-0.00000452,-0.0000
 0301,0.00000821,-0.00002176,-0.00000109,-0.00000283,-0.00000065,-0.000
 00158,0.00001102,-0.00006136,-0.00021364,-0.00041306,-0.00003275,0.000
 02394,-0.00003923,-0.00000297,0.00000745,-0.00009719,0.00040518,0.0003
 9728,0.00058833,-0.00021965,0.00009799,-0.00013084,0.00001871,0.000003
 15,0.00000921,-0.00035193,0.00003622,-0.00017293,-0.00077243,0.0015122
 1,0.00179581,0.00093754,0.00038473,-0.00078812,-0.00014075,0.00005940,
 0.00004002,-0.00000244,0.00005784,-0.00002538,-0.00001900,-0.00000329,
 0.00001342,0.00000171,-0.00000489,0.00000013,0.00000160,-0.00000188,0.
 00000129,-0.00000060,0.00000427,-0.00000300,-0.00015332,-0.00012324,0.
 00017145,-0.00002544,0.00000656,0.00000230,0.00005105,-0.00001587,-0.0
 0002643,0.00012384,-0.00001018,-0.00003147,0.00005939,-0.00001449,-0.0
 0005026,-0.00000152,-0.00000042,0.00001238,0.00009597,-0.00005998,-0.0
 0005209,-0.00006927,0.00008170,-0.00002899,-0.03787388,0.11287544,0.01
 647020,0.00004324,-0.00004675,0.00001066,0.04188731,-0.00016904,0.0000
 4683,-0.00018575,-0.00001980,0.00006956,-0.00013766,0.00001209,-0.0000
 3321,0.00004610,-0.00000461,0.00000063,-0.00000458,0.00002630,0.000001
 89,0.00000372,-0.00000904,-0.00000114,-0.00000871,0.00013821,0.0002428
 4,0.00039592,-0.00000243,-0.00000117,0.00001228,0.00000214,-0.00000228
 ,0.00001101,-0.00008225,-0.00033828,-0.00024134,0.00011427,-0.00006811
 ,0.00006753,-0.00001367,0.00000387,-0.00001223,0.00015590,-0.00012978,
 0.00026662,0.00074775,0.00053202,-0.00187074,-0.00002026,-0.00022609,-
 0.00008070,0.00009023,-0.00002814,-0.00009048,0.00007368,0.00012010,-0
 .00014001,-0.00004913,-0.00003184,0.00005786,0.00000629,0.00000239,-0.
 00000178,0.00000460,-0.00000048,-0.00000382,-0.00001993,0.00002562,0.0
 0000222,-0.00038789,0.00014507,0.00021868,-0.00000654,-0.00000510,0.00
 000508,0.00002876,-0.00004254,-0.00000167,0.00017114,-0.00007412,0.000
 00752,-0.00005908,0.00000999,0.00008930,0.00000108,0.00000432,-0.00001
 113,-0.00008635,0.00003738,0.00011141,0.00003000,0.00002150,-0.0000641
 8,0.13085790,-0.48043169,-0.12012931,-0.00000046,0.00001540,0.00003578
 ,-0.13416072,0.49924542,-0.00119447,-0.00060956,-0.00091800,0.00014077
 ,-0.00034069,0.00010948,-0.00007651,0.00008749,-0.00008484,0.00002775,
 0.00001773,0.00000275,-0.00003696,-0.00001256,-0.00000192,0.00000248,-
 0.00000848,0.00000419,-0.00041012,-0.00036888,-0.00099999,-0.00003579,
 0.00007429,-0.00007943,-0.00003152,-0.00002098,-0.00015642,0.00061168,
 0.00034959,0.00014989,0.00055403,-0.00008148,0.00036808,-0.00001217,-0
 .00005688,-0.00004326,0.00053800,0.00069470,0.00092563,0.00074188,-0.0
 0294752,-0.00079699,-0.00069959,-0.00023325,0.00034356,0.00003261,-0.0
 0001631,0.00001809,-0.00001791,-0.00007675,0.00011163,0.00003698,0.000
 01054,-0.00003590,-0.00000491,0.00000287,-0.00000051,-0.00000364,0.000
 00301,0.,0.00000958,-0.00001337,0.00000026,0.00030551,-0.00006193,-0.0
 0015855,0.00002784,-0.00000567,-0.00000756,-0.00007129,0.00004383,0.00
 000412,-0.00001335,-0.00001106,-0.00001503,-0.00000888,-0.00000118,-0.
 00001004,0.00000010,-0.00000148,-0.00000153,-0.00000254,0.00001975,-0.
 00005991,0.00001045,-0.00012745,0.00004677,0.03551083,-0.17116308,-0.0
 9585978,-0.00002425,0.00012574,-0.00005932,-0.02456565,0.13430459,0.08
 760852,-0.00039782,-0.00017631,-0.00018993,-0.00005305,-0.00001514,0.0
 0002083,-0.00001917,0.00001338,0.00000375,0.00000493,0.00000451,-0.000
 00531,0.00000511,-0.00000477,0.00000066,0.00000386,-0.00000099,-0.0000
 0429,0.00001615,0.00014638,0.00021278,0.00000775,0.00001034,0.00000076
 ,0.00008932,0.00003166,0.00000473,-0.00011786,0.00001385,-0.00030457,0
 .00025296,-0.00005938,0.00014567,-0.00000312,-0.00001344,-0.00001831,0
 .00049933,-0.00003502,0.00063740,0.00157367,-0.00111209,-0.00024895,-0
 .00043456,-0.00013088,0.00003050,0.00013154,-0.00005375,0.00011301,-0.
 00020584,-0.00012982,0.00010252,0.00004865,0.00003186,-0.00006352,-0.0
 0000581,-0.00000332,0.00000273,-0.00000770,0.00000024,0.00000612,0.000
 02033,-0.00002567,0.00000058,-0.00000967,0.00016946,-0.00010456,0.0000
 1950,0.00000555,-0.00001189,-0.00007364,0.00010069,0.00005476,-0.00144
 693,0.00045707,0.00087895,-0.00001911,0.00001298,-0.00007196,0.0000057
 5,-0.00000150,-0.00000318,-0.00008713,0.00004109,-0.00002746,-0.000006
 45,-0.00002281,-0.00000757,-0.09292371,0.11231438,-0.16450978,-0.00000
 567,0.00004046,0.00000479,-0.00441853,0.00266854,-0.01133911,0.0975498
 7,0.00045281,0.00005141,0.00047128,0.00007315,-0.00005014,0.00013881,0
 .00000438,0.00002160,-0.00003305,0.00000069,-0.00000523,0.00000450,-0.
 00002573,0.00000110,-0.00000694,0.00000076,0.00000201,0.00000332,0.000
 09310,-0.00082028,-0.00060252,-0.00001314,-0.00000506,-0.00001032,-0.0
 0009783,-0.00003353,-0.00020065,0.00002482,0.00065487,-0.00007474,-0.0
 0027452,0.00011271,-0.00016953,0.00002018,0.00000980,0.00002135,-0.000
 29917,0.00015287,-0.00062052,-0.00145722,0.00028896,0.00171743,0.00019
 236,0.00026395,-0.00015265,-0.00014815,0.00005394,0.00003237,0.0000119
 0,-0.00004458,0.00004468,0.00001005,0.00001221,-0.00001726,-0.00000147
 ,-0.00000307,-0.00000213,0.00000212,0.00000153,0.00000029,0.00000729,-
 0.00000834,-0.00000139,0.00032529,0.00000314,-0.00006591,-0.00001057,0
 .00000212,0.00000573,0.00005543,-0.00004211,-0.00006389,0.00043052,0.0
 0013133,-0.00040033,0.00006680,-0.00001805,-0.00005190,-0.00000290,0.0
 0000002,0.00001149,0.00011985,-0.00007435,-0.00008861,-0.00001792,0.00
 004668,-0.00000755,0.09544633,-0.14094766,0.14770939,0.00000374,-0.000
 05059,0.00000769,0.01927652,-0.01911596,0.04030879,-0.11429155,0.15944
 993,0.00025443,0.00018114,0.00019559,-0.00002986,0.00006798,-0.0000797
 5,0.00001464,-0.00002528,0.00002081,-0.00000558,-0.00000305,-0.0000001
 2,0.00001037,0.00000375,-0.00000121,0.00000209,0.00000422,-0.00000054,
 0.00012475,-0.00050352,-0.00029549,-0.00000468,-0.00002132,0.00001265,
 -0.00012598,-0.00007046,-0.00009671,-0.00018292,0.00002997,-0.00055963
 ,-0.00013192,0.00000184,-0.00006538,-0.00000347,0.00001280,0.00000944,
 -0.00021527,-0.00000567,-0.00045401,-0.00092304,0.00084418,-0.00159762
 ,-0.00006079,-0.00018169,0.00016416,-0.00001876,0.00000895,-0.00014415
 ,0.00017938,0.00017512,-0.00021258,-0.00006715,-0.00004402,0.00008973,
 0.00000701,0.00000581,-0.00000256,0.00000757,-0.00000158,-0.00000618,-
 0.00002712,0.00003728,0.00000121,-0.00021911,0.00004738,0.00032895,-0.
 00001441,-0.00000717,0.00001570,0.00008610,-0.00010767,-0.00003821,0.0
 0120644,-0.00052116,-0.00041875,-0.00002840,0.00000055,0.00010863,-0.0
 0000370,0.00000170,-0.00000616,0.00000915,0.00000570,0.00007681,0.0000
 1920,-0.00001013,0.00001664,-0.18166136,0.20064565,-0.38123353,-0.0000
 0286,-0.00001706,-0.00001434,0.00713957,-0.01267106,0.00961801,0.17469
 060,-0.18791350,0.37457717,-0.00091842,0.00006497,-0.00067837,0.000177
 37,-0.00006367,0.00021540,-0.00006552,0.00008375,-0.00003537,0.0000307
 1,0.00001697,-0.00000235,-0.00001426,-0.00000985,-0.00000042,0.0000058
 5,-0.00000613,-0.00000038,-0.00013161,0.00004109,-0.00006831,0.0000048
 1,0.00004055,-0.00001654,0.00002223,0.00002783,-0.00000651,0.00000037,
 -0.00000345,-0.00001413,0.00030756,-0.00013069,0.00023026,-0.00003476,
 -0.00001432,-0.00003542,0.00037747,0.00137995,0.00043452,0.00192759,0.
 00056491,0.00074333,-0.00250768,-0.00183415,-0.00038410,-0.00019890,0.
 00009464,0.00026831,-0.00012004,0.00000426,0.00011741,-0.00001483,0.00
 000324,-0.00005091,0.00000932,-0.00002321,0.00000480,-0.00000040,-0.00
 000474,0.00000807,0.00002120,-0.00001949,-0.00000398,0.00003832,-0.000
 57067,-0.00003396,-0.00010958,0.00002701,-0.00000022,0.00012644,-0.000
 07204,-0.00002440,-0.00008190,0.00018126,-0.00010795,0.00010861,-0.000
 00844,-0.00017134,-0.00000090,0.00000046,0.00002633,0.00006907,-0.0001
 5095,-0.00021058,-0.39439763,0.14707569,-0.15267565,-0.00022526,-0.000
 05524,0.00014313,-0.02517353,0.01504376,-0.01018860,0.00006188,-0.0000
 3769,-0.00000181,0.00000704,0.00002205,-0.00002492,0.42069937,-0.00113
 314,0.00007158,-0.00087686,0.00003868,0.00005725,0.00003396,-0.0000427
 3,0.00001866,0.00003820,0.00002168,0.00001553,-0.00000824,0.00002516,-
 0.00000470,0.00000272,0.00000769,-0.00000416,-0.00001016,0.00017405,0.
 00016166,0.00007967,0.00000514,0.00003512,-0.00001446,0.00000147,-0.00
 002781,-0.00000995,-0.00001700,-0.00002572,0.00003462,0.00060810,-0.00
 022318,0.00045989,-0.00003089,-0.00004625,-0.00002462,0.00156862,0.000
 03803,0.00078193,-0.00126686,-0.00221110,-0.00041822,-0.00117324,0.001
 91370,-0.00029458,0.00034752,-0.00015341,-0.00038135,0.00011306,0.0000
 2259,-0.00014270,0.00003007,-0.00000597,0.00007140,-0.00001568,0.00003
 745,-0.00000755,-0.00000005,0.00000892,-0.00001301,-0.00002851,0.00002
 937,0.00000552,-0.00011546,0.00054042,0.00001526,0.00017480,-0.0000490
 7,-0.00001216,-0.00010814,0.00005561,0.00004158,0.00007139,-0.00022808
 ,0.00013895,-0.00019482,0.00002406,0.00027153,0.00000202,0.00000341,-0
 .00004216,-0.00019561,0.00025383,0.00029217,0.20054731,-0.13183869,0.0
 7283498,0.00025693,0.00020645,-0.00030703,-0.03789378,0.01190180,-0.01
 544535,-0.00012413,0.00000511,0.00011566,0.00001400,-0.00004125,0.0000
 3032,-0.16166766,0.11945883,-0.00050447,0.00002935,-0.00042067,0.00005
 210,-0.00002085,0.00013198,-0.00002882,0.00003134,-0.00000931,0.000013
 56,0.00000804,-0.00000262,-0.00000470,-0.00000471,-0.00000019,0.000004
 72,-0.00000350,-0.00000243,-0.00003816,0.00002630,-0.00001070,0.000003
 33,0.00002870,-0.00001071,0.00001032,0.00001110,-0.00000621,-0.0000029
 5,0.00000043,0.00000081,0.00019087,-0.00008662,0.00012790,-0.00001942,
 -0.00001194,-0.00001282,0.00046141,0.00065685,0.00011290,0.00062926,0.
 00009003,0.00028154,-0.00040589,-0.00046334,-0.00185332,-0.00004157,0.
 00002568,0.00011448,-0.00002179,0.00000125,0.00003298,-0.00001289,-0.0
 0000647,-0.00001661,0.00000577,-0.00000972,0.00000185,0.00000011,0.000
 00008,0.00000307,0.00000637,-0.00000546,-0.00000176,0.00000612,-0.0001
 4928,-0.00001390,-0.00005116,0.00000241,-0.00000699,0.00004140,-0.0000
 2179,0.00000219,-0.00001713,0.00003778,-0.00002587,0.00002946,0.000005
 47,-0.00005641,0.00000070,-0.00000551,0.00000742,-0.00000619,-0.000031
 75,-0.00008872,-0.14612730,0.04934038,-0.06436693,-0.00005002,-0.00005
 180,0.00002989,-0.01670356,0.00779167,-0.00410685,0.00003665,0.0000195
 5,-0.00002200,-0.00000076,0.00000626,-0.00000857,0.16254466,-0.0572399
 5,0.07019659\\-0.00000202,0.00000352,0.00000950,-0.00000455,0.00000276
 ,0.00000776,-0.00000514,0.00000489,0.00001487,-0.00000613,0.00000579,0
 .00001359,-0.00000799,0.00000631,0.00001693,-0.00000078,0.00000597,0.0
 0001680,-0.00000096,0.00000190,0.00000487,-0.00000841,0.00000287,0.000
 00648,-0.00000340,0.00000119,0.00000286,0.00000322,0.00000146,0.000007
 09,-0.00000357,0.00000503,0.00001288,-0.00000629,0.00000561,0.00001596
 ,0.00000204,0.00000249,0.00000623,0.00000310,-0.00000064,-0.00000078,0
 .00000767,-0.00000231,-0.00000576,-0.00000646,-0.00000289,-0.00000928,
 -0.00000070,-0.00000373,-0.00001164,-0.00000160,-0.00000505,-0.0000158
 3,-0.00000409,-0.00000454,-0.00001408,0.00000226,-0.00000596,-0.000017
 74,-0.00000442,-0.00000607,-0.00001951,0.00000382,-0.00000260,-0.00000
 694,0.00000172,-0.00000467,-0.00001405,0.00000282,-0.00000325,-0.00000
 644,0.00000752,-0.00000343,-0.00000853,-0.00001016,-0.00000356,-0.0000
 1350,-0.00001345,-0.00000278,-0.00001170,-0.00000657,-0.00000078,-0.00
 000490,0.00000754,0.00000059,0.00000469,0.00001208,0.00000059,0.000004
 49,0.00000522,0.00000159,0.00000657,0.00001449,0.00000038,0.00000569,0
 .00001484,-0.00000037,0.00000216,0.00000834,-0.00000032,0.00000125\\\@


 DESK:  A WASTEBASKET WITH DRAWERS.
 Job cpu time:      13 days  3 hours 16 minutes 50.0 seconds.
 File lengths (MBytes):  RWF=   1794 Int=      0 D2E=      0 Chk=     37 Scr=      2
 Normal termination of Gaussian 09 at Thu May 27 05:45:34 2021.
